Structural Complex
Chemical ID: A1I99
IUPAC Name: 1,3-thiazole-5-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cscn1
InChI: InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
InChI Key: FZWLAAWBMGSTSO-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C4 H4 N2 O S
Molecular weight: 128.152
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 1
Rotatable Bonds: 1
Heavy Atoms: 8
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1,3-thiazole-5-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C4H4N2OS/c5-4(7)3-1-6-2-8-3/h1-2H,(H2,5,7)
InChIKey InChI 1.06 GGNIKGLUPSHSBV-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 NC(=O)c1scnc1
SMILES CACTVS 3.385 NC(=O)c1scnc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1c(scn1)C(=O)N
SMILES OpenEye OEToolkits 2.0.7 c1c(scn1)C(=O)N
Chemical Database Mapping
Database Reference ID
PubChem 3018505
ChEBI 132332
ZINC ZINC000033606455
SureChEMBL SCHEMBL954218
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