4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid

C19H15BrN2O3S — CID 29139384

IUPAC4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1csc(-c2cccc(Br)c2)n1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H15BrN2O3S/c20-15-3-1-2-14(8-15)18-22-16(11-26-18)9-17(23)21-10-12-4-6-13(7-5-12)19(24)25/h1-8,11H,9-10H2,(H,21,23)(H,24,25)
InChIKeyNJFDSWLEOZVHAI-UHFFFAOYSA-N
MW431.31 g/mol
LogP4.13
Rot. Bonds6

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

4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 29139384) has the molecular formula C19H15BrN2O3S and a molecular weight of 431.31 g/mol. Its IUPAC name is 4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid
PubChem CID29139384
Molecular FormulaC19H15BrN2O3S
Molecular Weight431.31 g/mol
Exact Mass430.00
IUPAC Name4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1csc(-c2cccc(Br)c2)n1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H15BrN2O3S/c20-15-3-1-2-14(8-15)18-22-16(11-26-18)9-17(23)21-10-12-4-6-13(7-5-12)19(24)25/h1-8,11H,9-10H2,(H,21,23)(H,24,25)
InChIKeyNJFDSWLEOZVHAI-UHFFFAOYSA-N
XLogP4.13
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 9455412
N-(2-amino-2-methylpropyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119629857
4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 29135792
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 9489302
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 29426799
N-[(4-acetamidophenyl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 18153830
4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid
CID 110450777
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide
CID 134014073
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-pyridin-4-ylacetamide
CID 27700220
2-[2-(3-acetamidophenyl)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 110342285
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 30267673
methyl 4-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate
CID 18192876

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid (CID 29139384) is 4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid is O=C(Cc1csc(-c2cccc(Br)c2)n1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid?
The InChIKey is NJFDSWLEOZVHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3S/c20-15-3-1-2-14(8-15)18-22-16(11-26-18)9-17(23)21-10-12-4-6-13(7-5-12)19(24)25/h1-8,11H,9-10H2,(H,21,23)(H,24,25).
What are the key properties of 4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid?
4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 431.31 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 29139384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).