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

C16H11N3O4S — CID 155925512

IUPAC2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1nnc(-c2ccc(O)cc2)s1
InChIInChI=1S/C16H11N3O4S/c20-10-7-5-9(6-8-10)14-18-19-16(24-14)17-13(21)11-3-1-2-4-12(11)15(22)23/h1-8,20H,(H,22,23)(H,17,19,21)
InChIKeyBJADAXDXLVIAJA-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.86
Rot. Bonds4

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

2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid (PubChem CID 155925512) has the molecular formula C16H11N3O4S and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
PubChem CID155925512
Molecular FormulaC16H11N3O4S
Molecular Weight341.35 g/mol
Exact Mass341.05
IUPAC Name2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1nnc(-c2ccc(O)cc2)s1
InChIInChI=1S/C16H11N3O4S/c20-10-7-5-9(6-8-10)14-18-19-16(24-14)17-13(21)11-3-1-2-4-12(11)15(22)23/h1-8,20H,(H,22,23)(H,17,19,21)
InChIKeyBJADAXDXLVIAJA-UHFFFAOYSA-N
XLogP2.86
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1121149
N-[5-(4-Hydroxy-benzylidene-hydrazinocarbonylmethyl)-[1,3,4]thiadiazol-2-yl]-benzamide
CID 135571969
2-[4-[4-[[5-(4-Methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
CID 46843911
4-[5-[(4-Methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid
CID 57342378
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid
CID 810149
2-[[5-(4-Methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
CID 1150756
4-(5-Benzamido-1,3,4-thiadiazol-2-yl)benzoic acid
CID 57342376
2-hydroxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 70683312
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-hydroxybenzamide
CID 70683314
(e)-N-(5-(3,4-dihydroxyphenyl)-1,3,4-thiadiazol-2-yl)-4-(3-oxo-3-phenylprop-1-en-1-yl)benz-amide
CID 145979543
N-[5-(3,4-dihydroxyphenyl)-1,3,4-thiadiazol-2-yl]-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]benzamide
CID 145988786
N-[5-(3,4-dihydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrate
CID 137632570

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid (CID 155925512) is 2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1nnc(-c2ccc(O)cc2)s1.
What is the InChIKey of 2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The InChIKey is BJADAXDXLVIAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4S/c20-10-7-5-9(6-8-10)14-18-19-16(24-14)17-13(21)11-3-1-2-4-12(11)15(22)23/h1-8,20H,(H,22,23)(H,17,19,21).
What are the key properties of 2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid has a molecular weight of 341.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 155925512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).