N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

C13H13N3O2S3 — CID 81266553

IUPACN-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESCC(=NO)c1csc(NC(=O)c2cc3c(s2)CCSC3)n1
InChIInChI=1S/C13H13N3O2S3/c1-7(16-18)9-6-20-13(14-9)15-12(17)11-4-8-5-19-3-2-10(8)21-11/h4,6,18H,2-3,5H2,1H3,(H,14,15,17)
InChIKeyPZWUAJWJCOEAJV-UHFFFAOYSA-N
MW339.47 g/mol
LogP3.44
Rot. Bonds3

About N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (PubChem CID 81266553) has the molecular formula C13H13N3O2S3 and a molecular weight of 339.47 g/mol. Its IUPAC name is N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
PubChem CID81266553
Molecular FormulaC13H13N3O2S3
Molecular Weight339.47 g/mol
Exact Mass339.02
IUPAC NameN-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESCC(=NO)c1csc(NC(=O)c2cc3c(s2)CCSC3)n1
InChIInChI=1S/C13H13N3O2S3/c1-7(16-18)9-6-20-13(14-9)15-12(17)11-4-8-5-19-3-2-10(8)21-11/h4,6,18H,2-3,5H2,1H3,(H,14,15,17)
InChIKeyPZWUAJWJCOEAJV-UHFFFAOYSA-N
XLogP3.44
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 77046617
3,5-dichloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77047033
N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261239
3-(dimethylamino)-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046838
N-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2679162
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81267478
(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)propanoic acid
CID 81267842
N-(4-bromo-3,5-dimethylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 107575004
N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261150
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
CID 80708882
2-chloro-4-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046628
N-[(2R)-1-hydroxybutan-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 113351917

Frequently Asked Questions

What is the IUPAC name of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The IUPAC name of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (CID 81266553) is N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.
What is the SMILES notation for N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The canonical SMILES for N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is CC(=NO)c1csc(NC(=O)c2cc3c(s2)CCSC3)n1.
What is the InChIKey of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The InChIKey is PZWUAJWJCOEAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S3/c1-7(16-18)9-6-20-13(14-9)15-12(17)11-4-8-5-19-3-2-10(8)21-11/h4,6,18H,2-3,5H2,1H3,(H,14,15,17).
What are the key properties of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide has a molecular weight of 339.47 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is sourced from PubChem (CID 81266553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).