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

C17H13N3O3S — CID 815832

IUPAC2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzoic acid
SMILESCc1nnc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)s1
InChIInChI=1S/C17H13N3O3S/c1-10-19-20-17(24-10)18-15(21)13-8-4-2-6-11(13)12-7-3-5-9-14(12)16(22)23/h2-9H,1H3,(H,22,23)(H,18,20,21)
InChIKeyQSEPASOELXATLC-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.46
Rot. Bonds4

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

2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzoic acid (PubChem CID 815832) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzoic acid
PubChem CID815832
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzoic acid
SMILESCc1nnc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)s1
InChIInChI=1S/C17H13N3O3S/c1-10-19-20-17(24-10)18-15(21)13-8-4-2-6-11(13)12-7-3-5-9-14(12)16(22)23/h2-9H,1H3,(H,22,23)(H,18,20,21)
InChIKeyQSEPASOELXATLC-UHFFFAOYSA-N
XLogP3.46
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzoic acid (CID 815832) is 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzoic acid is Cc1nnc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)s1.
What is the InChIKey of 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzoic acid?
The InChIKey is QSEPASOELXATLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-10-19-20-17(24-10)18-15(21)13-8-4-2-6-11(13)12-7-3-5-9-14(12)16(22)23/h2-9H,1H3,(H,22,23)(H,18,20,21).
What are the key properties of 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzoic acid?
2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzoic acid has a molecular weight of 339.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 815832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).