2-ethyl-4-(1,3-thiazol-2-ylamino)benzoic acid

C12H12N2O2S — CID 87550849

IUPAC2-ethyl-4-(1,3-thiazol-2-ylamino)benzoic acid
SMILESCCc1cc(Nc2nccs2)ccc1C(=O)O
InChIInChI=1S/C12H12N2O2S/c1-2-8-7-9(3-4-10(8)11(15)16)14-12-13-5-6-17-12/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyYMUZANCRKWDUKI-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.15
Rot. Bonds4

About 2-ethyl-4-(1,3-thiazol-2-ylamino)benzoic acid

2-ethyl-4-(1,3-thiazol-2-ylamino)benzoic acid (PubChem CID 87550849) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-ethyl-4-(1,3-thiazol-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-(1,3-thiazol-2-ylamino)benzoic acid
PubChem CID87550849
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-ethyl-4-(1,3-thiazol-2-ylamino)benzoic acid
SMILESCCc1cc(Nc2nccs2)ccc1C(=O)O
InChIInChI=1S/C12H12N2O2S/c1-2-8-7-9(3-4-10(8)11(15)16)14-12-13-5-6-17-12/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyYMUZANCRKWDUKI-UHFFFAOYSA-N
XLogP3.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-(1,3-thiazol-2-ylamino)benzoic acid
CID 63654743
4-(ethoxyamino)-2-ethylbenzoic acid
CID 87455790
2-methyl-5-(1,3-thiazol-2-ylamino)phenol
CID 86645029
2-ethyl-4-(pyridine-4-carbonylamino)benzoic acid
CID 19699090
2-ethyl-4-[(2-nitro-3-pyridinyl)amino]benzoic acid
CID 66716476
2-ethyl-4-(pyridine-2-carbonylamino)benzoic acid
CID 54055082
4-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid
CID 62963351
2-[[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]amino]-4-(1,3-thiazol-2-ylamino)benzoic acid
CID 16661997
2-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine
CID 164658462
ethyl 2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoate
CID 21440022
2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid
CID 166283115
N-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-amine
CID 87538093

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(1,3-thiazol-2-ylamino)benzoic acid?
The IUPAC name of 2-ethyl-4-(1,3-thiazol-2-ylamino)benzoic acid (CID 87550849) is 2-ethyl-4-(1,3-thiazol-2-ylamino)benzoic acid.
What is the SMILES notation for 2-ethyl-4-(1,3-thiazol-2-ylamino)benzoic acid?
The canonical SMILES for 2-ethyl-4-(1,3-thiazol-2-ylamino)benzoic acid is CCc1cc(Nc2nccs2)ccc1C(=O)O.
What is the InChIKey of 2-ethyl-4-(1,3-thiazol-2-ylamino)benzoic acid?
The InChIKey is YMUZANCRKWDUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-8-7-9(3-4-10(8)11(15)16)14-12-13-5-6-17-12/h3-7H,2H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-ethyl-4-(1,3-thiazol-2-ylamino)benzoic acid?
2-ethyl-4-(1,3-thiazol-2-ylamino)benzoic acid has a molecular weight of 248.31 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(1,3-thiazol-2-ylamino)benzoic acid is sourced from PubChem (CID 87550849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).