5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid

C13H12N2O3S — CID 110462206

IUPAC5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid
SMILESCCc1ccc(NC(=O)c2cscn2)c(C(=O)O)c1
InChIInChI=1S/C13H12N2O3S/c1-2-8-3-4-10(9(5-8)13(17)18)15-12(16)11-6-19-7-14-11/h3-7H,2H2,1H3,(H,15,16)(H,17,18)
InChIKeyGGWLCGPQJFXXIO-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.66
Rot. Bonds4

About 5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid

5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid (PubChem CID 110462206) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid
PubChem CID110462206
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid
SMILESCCc1ccc(NC(=O)c2cscn2)c(C(=O)O)c1
InChIInChI=1S/C13H12N2O3S/c1-2-8-3-4-10(9(5-8)13(17)18)15-12(16)11-6-19-7-14-11/h3-7H,2H2,1H3,(H,15,16)(H,17,18)
InChIKeyGGWLCGPQJFXXIO-UHFFFAOYSA-N
XLogP2.66
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 62046507
4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid
CID 63116149
2-(3-chloropropanoylamino)-5-ethylbenzoic acid
CID 110465745
N-(4-chloro-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 62045477
5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid
CID 110461098
N-phenyl-1,3-thiazole-4-carboxamide
CID 62045972
5-ethyl-2-(3-methoxypropanoylamino)benzoic acid
CID 110480431
5-ethyl-2-(3-methylbutanoylamino)benzoic acid
CID 110465723
methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate
CID 63047498
2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid
CID 110465813
3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid
CID 63021820
N-(2-amino-4-bromophenyl)-1,3-thiazole-4-carboxamide
CID 63024055

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid?
The IUPAC name of 5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid (CID 110462206) is 5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid.
What is the SMILES notation for 5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid?
The canonical SMILES for 5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid is CCc1ccc(NC(=O)c2cscn2)c(C(=O)O)c1.
What is the InChIKey of 5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid?
The InChIKey is GGWLCGPQJFXXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-2-8-3-4-10(9(5-8)13(17)18)15-12(16)11-6-19-7-14-11/h3-7H,2H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid?
5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid has a molecular weight of 276.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid is sourced from PubChem (CID 110462206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).