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

C12H9F2N3O3S — CID 65205703

IUPAC2-[(4-ethylthiadiazole-5-carbonyl)amino]-4,5-difluorobenzoic acid
SMILESCCc1nnsc1C(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C12H9F2N3O3S/c1-2-8-10(21-17-16-8)11(18)15-9-4-7(14)6(13)3-5(9)12(19)20/h3-4H,2H2,1H3,(H,15,18)(H,19,20)
InChIKeyUQBCHEBPBDNXCI-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.33
Rot. Bonds4

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

2-[(4-ethylthiadiazole-5-carbonyl)amino]-4,5-difluorobenzoic acid (PubChem CID 65205703) has the molecular formula C12H9F2N3O3S and a molecular weight of 313.29 g/mol. Its IUPAC name is 2-[(4-ethylthiadiazole-5-carbonyl)amino]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-[(4-ethylthiadiazole-5-carbonyl)amino]-4,5-difluorobenzoic acid
PubChem CID65205703
Molecular FormulaC12H9F2N3O3S
Molecular Weight313.29 g/mol
Exact Mass313.03
IUPAC Name2-[(4-ethylthiadiazole-5-carbonyl)amino]-4,5-difluorobenzoic acid
SMILESCCc1nnsc1C(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C12H9F2N3O3S/c1-2-8-10(21-17-16-8)11(18)15-9-4-7(14)6(13)3-5(9)12(19)20/h3-4H,2H2,1H3,(H,15,18)(H,19,20)
InChIKeyUQBCHEBPBDNXCI-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylthiadiazole-5-carbonyl)amino]-4,5-difluorobenzoic acid?
The IUPAC name of 2-[(4-ethylthiadiazole-5-carbonyl)amino]-4,5-difluorobenzoic acid (CID 65205703) is 2-[(4-ethylthiadiazole-5-carbonyl)amino]-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-[(4-ethylthiadiazole-5-carbonyl)amino]-4,5-difluorobenzoic acid?
The canonical SMILES for 2-[(4-ethylthiadiazole-5-carbonyl)amino]-4,5-difluorobenzoic acid is CCc1nnsc1C(=O)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 2-[(4-ethylthiadiazole-5-carbonyl)amino]-4,5-difluorobenzoic acid?
The InChIKey is UQBCHEBPBDNXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O3S/c1-2-8-10(21-17-16-8)11(18)15-9-4-7(14)6(13)3-5(9)12(19)20/h3-4H,2H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 2-[(4-ethylthiadiazole-5-carbonyl)amino]-4,5-difluorobenzoic acid?
2-[(4-ethylthiadiazole-5-carbonyl)amino]-4,5-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 2-[(4-ethylthiadiazole-5-carbonyl)amino]-4,5-difluorobenzoic acid is sourced from PubChem (CID 65205703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).