5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid

C12H9F2N3O3S — CID 60748340

IUPAC5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid
SMILESCCc1nnsc1C(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C12H9F2N3O3S/c1-2-8-10(21-17-16-8)11(18)15-9-3-5(12(19)20)6(13)4-7(9)14/h3-4H,2H2,1H3,(H,15,18)(H,19,20)
InChIKeyIIIVQMGJYUAVAH-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.33
Rot. Bonds4

About 5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid

5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid (PubChem CID 60748340) has the molecular formula C12H9F2N3O3S and a molecular weight of 313.29 g/mol. Its IUPAC name is 5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid
PubChem CID60748340
Molecular FormulaC12H9F2N3O3S
Molecular Weight313.29 g/mol
Exact Mass313.03
IUPAC Name5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid
SMILESCCc1nnsc1C(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C12H9F2N3O3S/c1-2-8-10(21-17-16-8)11(18)15-9-3-5(12(19)20)6(13)4-7(9)14/h3-4H,2H2,1H3,(H,15,18)(H,19,20)
InChIKeyIIIVQMGJYUAVAH-UHFFFAOYSA-N
XLogP2.33
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-ethylthiadiazole-5-carbonyl)amino]-4,5-difluorobenzoic acid
CID 65205703
3-[(4-ethylthiadiazole-5-carbonyl)amino]-2-hydroxybenzoic acid
CID 136712533
4-chloro-3-[(4-ethylthiadiazole-5-carbonyl)amino]benzoic acid
CID 65206218
N-(2-cyano-4-fluorophenyl)-4-ethylthiadiazole-5-carboxamide
CID 79953365
N-(2-amino-5-methoxyphenyl)-4-ethylthiadiazole-5-carboxamide
CID 65210588
N-(2-chloro-4-iodophenyl)-4-ethylthiadiazole-5-carboxamide
CID 103614219
N-(2-amino-4-fluorophenyl)-4-propylthiadiazole-5-carboxamide
CID 65206200
2,4-difluoro-5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]benzoic acid
CID 65200000
N-(3-acetamidophenyl)-4-ethylthiadiazole-5-carboxamide
CID 46522307
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-ethylthiadiazole-5-carboxamide
CID 81252115
N-(6-chloro-2-methyl-3-pyridinyl)-4-ethylthiadiazole-5-carboxamide
CID 107301174
4-ethyl-N-[2-(methanesulfonamido)phenyl]thiadiazole-5-carboxamide
CID 25331555

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid (CID 60748340) is 5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid is CCc1nnsc1C(=O)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid?
The InChIKey is IIIVQMGJYUAVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O3S/c1-2-8-10(21-17-16-8)11(18)15-9-3-5(12(19)20)6(13)4-7(9)14/h3-4H,2H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid?
5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid has a molecular weight of 313.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylthiadiazole-5-carbonyl)amino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 60748340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).