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

C17H13N3O3S — CID 73254753

IUPAC3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-phenylbenzoic acid
SMILESCc1nnc(NC(=O)c2cccc(C(=O)O)c2-c2ccccc2)s1
InChIInChI=1S/C17H13N3O3S/c1-10-19-20-17(24-10)18-15(21)12-8-5-9-13(16(22)23)14(12)11-6-3-2-4-7-11/h2-9H,1H3,(H,22,23)(H,18,20,21)
InChIKeyOCAZYJCFMRHKJP-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.46
Rot. Bonds4

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

3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-phenylbenzoic acid (PubChem CID 73254753) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-phenylbenzoic acid.

Molecular Properties

Compound Name3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-phenylbenzoic acid
PubChem CID73254753
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-phenylbenzoic acid
SMILESCc1nnc(NC(=O)c2cccc(C(=O)O)c2-c2ccccc2)s1
InChIInChI=1S/C17H13N3O3S/c1-10-19-20-17(24-10)18-15(21)12-8-5-9-13(16(22)23)14(12)11-6-3-2-4-7-11/h2-9H,1H3,(H,22,23)(H,18,20,21)
InChIKeyOCAZYJCFMRHKJP-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

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Related Compounds

CID 46851124
CID 46851124
CID 815832
CID 815832
CID 810149
CID 810149
CID 57342376
CID 57342376
CID 57342377
CID 57342377
CID 68987448
CID 68987448
CID 142787530
CID 142787530
CID 144437303
CID 144437303
CID 3541469
CID 3541469
CID 781358
CID 781358
CID 860505
CID 860505
CID 3177895
CID 3177895

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-phenylbenzoic acid?
The IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-phenylbenzoic acid (CID 73254753) is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-phenylbenzoic acid.
What is the SMILES notation for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-phenylbenzoic acid?
The canonical SMILES for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-phenylbenzoic acid is Cc1nnc(NC(=O)c2cccc(C(=O)O)c2-c2ccccc2)s1.
What is the InChIKey of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-phenylbenzoic acid?
The InChIKey is OCAZYJCFMRHKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-10-19-20-17(24-10)18-15(21)12-8-5-9-13(16(22)23)14(12)11-6-3-2-4-7-11/h2-9H,1H3,(H,22,23)(H,18,20,21).
What are the key properties of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-phenylbenzoic acid?
3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-phenylbenzoic 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 3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-phenylbenzoic acid is sourced from PubChem (CID 73254753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).