Summary

IMPPAT Phytochemical identifier: IMPHY012184

Phytochemical name: Taurolidine

Synonymous chemical names:
taurolidine

External chemical identifiers:
CID:29566, ChEMBL:CHEMBL2105420, ChEBI:135173, ZINC:ZINC000019322537, FDASRS:8OBZ1M4V3V, SureChEMBL:SCHEMBL65313, MolPort-005-935-358

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Chemical structure information

SMILES:
O=S1(=O)CCN(CN1)CN1CCS(=O)(=O)NC1

InChI:
InChI=1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2

InChIKey:
AJKIRUJIDFJUKJ-UHFFFAOYSA-N

DeepSMILES:
O=S=O)CCNCN6))CNCCS=O)=O)NC6

Functional groups:
O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1

Scaffold Graph/Node level:
OS1(O)CCN(CN2CCS(O)(O)NC2)CN1

Scaffold Graph level:
CC1(C)CCC(CC2CCC(C)(C)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Thiadiazinanes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP-Likeness score: -0.527

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Chemical structure download