5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

C13H11ClN4O2S — CID 80617648

IUPAC5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC=CCNC(=O)c1ccc(NC(=O)c2nnc(Cl)s2)cc1
InChIInChI=1S/C13H11ClN4O2S/c1-2-7-15-10(19)8-3-5-9(6-4-8)16-11(20)12-17-18-13(14)21-12/h2-6H,1,7H2,(H,15,19)(H,16,20)
InChIKeyBYMDFUHLWRPUNQ-UHFFFAOYSA-N
MW322.78 g/mol
LogP2.36
Rot. Bonds5

About 5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80617648) has the molecular formula C13H11ClN4O2S and a molecular weight of 322.78 g/mol. Its IUPAC name is 5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80617648
Molecular FormulaC13H11ClN4O2S
Molecular Weight322.78 g/mol
Exact Mass322.03
IUPAC Name5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC=CCNC(=O)c1ccc(NC(=O)c2nnc(Cl)s2)cc1
InChIInChI=1S/C13H11ClN4O2S/c1-2-7-15-10(19)8-3-5-9(6-4-8)16-11(20)12-17-18-13(14)21-12/h2-6H,1,7H2,(H,15,19)(H,16,20)
InChIKeyBYMDFUHLWRPUNQ-UHFFFAOYSA-N
XLogP2.36
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80625889
5-chloro-N-(4-phenylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80617817
5-chloro-N-[4-(propanoylamino)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80624941
4-N-(4-acetamidophenyl)-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043595
N-prop-2-enyl-4-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 3714314
5-chloro-N-[4-(sulfamoylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625452
4-hydrazinyl-N-prop-2-enylbenzamide
CID 138742315
4-[(5-bromothiophen-2-yl)methylamino]-N-prop-2-enylbenzamide
CID 60931989
4-[(2-amino-2-methylpropanoyl)amino]-N-prop-2-enylbenzamide
CID 61267193
5-chloro-N-(3-chloro-4-hydroxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 107679572
4-formamido-N-prop-2-enylbenzamide
CID 64992358
N-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 62726927

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 80617648) is 5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is C=CCNC(=O)c1ccc(NC(=O)c2nnc(Cl)s2)cc1.
What is the InChIKey of 5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BYMDFUHLWRPUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2S/c1-2-7-15-10(19)8-3-5-9(6-4-8)16-11(20)12-17-18-13(14)21-12/h2-6H,1,7H2,(H,15,19)(H,16,20).
What are the key properties of 5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 322.78 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(prop-2-enylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80617648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).