4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid

C17H14N2O2S — CID 82154926

IUPAC4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESNc1cccc(-c2csc(Cc3ccc(C(=O)O)cc3)n2)c1
InChIInChI=1S/C17H14N2O2S/c18-14-3-1-2-13(9-14)15-10-22-16(19-15)8-11-4-6-12(7-5-11)17(20)21/h1-7,9-10H,8,18H2,(H,20,21)
InChIKeyJPEZUKOIXQPVEL-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.68
Rot. Bonds4

About 4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid

4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid (PubChem CID 82154926) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
PubChem CID82154926
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESNc1cccc(-c2csc(Cc3ccc(C(=O)O)cc3)n2)c1
InChIInChI=1S/C17H14N2O2S/c18-14-3-1-2-13(9-14)15-10-22-16(19-15)8-11-4-6-12(7-5-11)17(20)21/h1-7,9-10H,8,18H2,(H,20,21)
InChIKeyJPEZUKOIXQPVEL-UHFFFAOYSA-N
XLogP3.68
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid
CID 82154935
3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 62331130
3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline
CID 62474009
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127866
3-(2-benzyl-1,3-thiazol-4-yl)phenol
CID 22054946
4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 71457823
[3-(2-benzyl-1,3-thiazol-4-yl)phenyl]methanamine
CID 63152526
4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127504
2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone
CID 94761011
3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 94760682
3-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]aniline
CID 61308455
[4-(2-benzyl-1,3-thiazol-4-yl)phenyl]methanamine
CID 63152013

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid (CID 82154926) is 4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid is Nc1cccc(-c2csc(Cc3ccc(C(=O)O)cc3)n2)c1.
What is the InChIKey of 4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The InChIKey is JPEZUKOIXQPVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c18-14-3-1-2-13(9-14)15-10-22-16(19-15)8-11-4-6-12(7-5-11)17(20)21/h1-7,9-10H,8,18H2,(H,20,21).
What are the key properties of 4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid has a molecular weight of 310.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 82154926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).