3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid

C16H12N2O2S — CID 71454260

IUPAC3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid
SMILESNc1nc(-c2cccc(-c3cccc(C(=O)O)c3)c2)cs1
InChIInChI=1S/C16H12N2O2S/c17-16-18-14(9-21-16)12-5-1-3-10(7-12)11-4-2-6-13(8-11)15(19)20/h1-9H,(H2,17,18)(H,19,20)
InChIKeyMMBCYIRYQYCQRJ-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.76
Rot. Bonds3

About 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid

3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid (PubChem CID 71454260) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid
PubChem CID71454260
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid
SMILESNc1nc(-c2cccc(-c3cccc(C(=O)O)c3)c2)cs1
InChIInChI=1S/C16H12N2O2S/c17-16-18-14(9-21-16)12-5-1-3-10(7-12)11-4-2-6-13(8-11)15(19)20/h1-9H,(H2,17,18)(H,19,20)
InChIKeyMMBCYIRYQYCQRJ-UHFFFAOYSA-N
XLogP3.76
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 71457823
4-(3-carboxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 18548742
4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid
CID 155410143
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid
CID 55165398
3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid
CID 65399902
3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid
CID 79156493
N-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2,2,2-trifluoroacetamide
CID 28865303
3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid
CID 139724485
ethane;4-phenyl-1,3-thiazol-2-amine
CID 91233366
4-(3-anilinophenyl)-1,3-thiazol-2-amine
CID 155427302
3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
CID 116732299

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid?
The IUPAC name of 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid (CID 71454260) is 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid.
What is the SMILES notation for 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid?
The canonical SMILES for 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid is Nc1nc(-c2cccc(-c3cccc(C(=O)O)c3)c2)cs1.
What is the InChIKey of 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid?
The InChIKey is MMBCYIRYQYCQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c17-16-18-14(9-21-16)12-5-1-3-10(7-12)11-4-2-6-13(8-11)15(19)20/h1-9H,(H2,17,18)(H,19,20).
What are the key properties of 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid?
3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid has a molecular weight of 296.35 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid is sourced from PubChem (CID 71454260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).