2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid

C16H12N4O3S2 — CID 14517181

IUPAC2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1nnc(SCc2ccccn2)s1
InChIInChI=1S/C16H12N4O3S2/c21-13(11-6-1-2-7-12(11)14(22)23)18-15-19-20-16(25-15)24-9-10-5-3-4-8-17-10/h1-8H,9H2,(H,22,23)(H,18,19,21)
InChIKeyVKDOQRQLSUEQQV-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.18
Rot. Bonds6

About 2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid

2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid (PubChem CID 14517181) has the molecular formula C16H12N4O3S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
PubChem CID14517181
Molecular FormulaC16H12N4O3S2
Molecular Weight372.43 g/mol
Exact Mass372.04
IUPAC Name2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1nnc(SCc2ccccn2)s1
InChIInChI=1S/C16H12N4O3S2/c21-13(11-6-1-2-7-12(11)14(22)23)18-15-19-20-16(25-15)24-9-10-5-3-4-8-17-10/h1-8H,9H2,(H,22,23)(H,18,19,21)
InChIKeyVKDOQRQLSUEQQV-UHFFFAOYSA-N
XLogP3.18
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
CID 171355430
1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 43990855
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 14517173
4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 54726649
2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 2536643
1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 70088684
2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole
CID 4069691
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 2079801
2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3457858
methyl 4-[[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812455
2-chloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864326

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid (CID 14517181) is 2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1nnc(SCc2ccccn2)s1.
What is the InChIKey of 2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The InChIKey is VKDOQRQLSUEQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S2/c21-13(11-6-1-2-7-12(11)14(22)23)18-15-19-20-16(25-15)24-9-10-5-3-4-8-17-10/h1-8H,9H2,(H,22,23)(H,18,19,21).
What are the key properties of 2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid has a molecular weight of 372.43 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 14517181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).