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

C16H13BrN2O2S — CID 2877404

IUPAC4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
SMILESBr.O=C(O)c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C16H12N2O2S.BrH/c19-15(20)12-6-8-13(9-7-12)17-16-18-14(10-21-16)11-4-2-1-3-5-11;/h1-10H,(H,17,18)(H,19,20);1H
InChIKeyXGPACFALVICPBC-UHFFFAOYSA-N
MW377.26 g/mol
LogP4.83
Rot. Bonds4

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

4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide (PubChem CID 2877404) has the molecular formula C16H13BrN2O2S and a molecular weight of 377.26 g/mol. Its IUPAC name is 4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide.

Molecular Properties

Compound Name4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
PubChem CID2877404
Molecular FormulaC16H13BrN2O2S
Molecular Weight377.26 g/mol
Exact Mass375.99
IUPAC Name4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
SMILESBr.O=C(O)c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C16H12N2O2S.BrH/c19-15(20)12-6-8-13(9-7-12)17-16-18-14(10-21-16)11-4-2-1-3-5-11;/h1-10H,(H,17,18)(H,19,20);1H
InChIKeyXGPACFALVICPBC-UHFFFAOYSA-N
XLogP4.83
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Amino-1,3-thiazol-4-yl)benzoic acid
CID 613179
6-Benzothiazolecarboxylic acid, 2-amino-
CID 66740
4-{[4-(4-Fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid
CID 695906
4-{[4'-Methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid
CID 2230893
4-{[4-(2-Methoxyphenyl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 24776309
4-(4-Pyridin-3-yl-thiazol-2-ylamino)-benzoic acid
CID 704565
4-[(4-Phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
CID 16195272
CID 16195272
4-[[2-(4-Sulfamoylanilino)-1,3-thiazol-4-yl]amino]benzoic acid
CID 127045238
4-(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid
CID 673346
3-((2'-Acetamido-4'-methyl-[4,5'-bithiazol]-2-yl)amino)benzoic acid
CID 3128427
3-[2-(2-Methylanilino)-1,3-thiazol-4-yl]benzoic acid
CID 147535030

Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide?
The IUPAC name of 4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide (CID 2877404) is 4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide.
What is the SMILES notation for 4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide?
The canonical SMILES for 4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide is Br.O=C(O)c1ccc(Nc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of 4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide?
The InChIKey is XGPACFALVICPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S.BrH/c19-15(20)12-6-8-13(9-7-12)17-16-18-14(10-21-16)11-4-2-1-3-5-11;/h1-10H,(H,17,18)(H,19,20);1H.
What are the key properties of 4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide?
4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide has a molecular weight of 377.26 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide is sourced from PubChem (CID 2877404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).