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

C16H13BrN2O2S — CID 146051372

IUPAC3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
SMILESBr.O=C(O)c1cccc(Nc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C16H12N2O2S.BrH/c19-15(20)12-7-4-8-13(9-12)17-16-18-14(10-21-16)11-5-2-1-3-6-11;/h1-10H,(H,17,18)(H,19,20);1H
InChIKeyIKBQPIWTXZDOKX-UHFFFAOYSA-N
MW377.26 g/mol
LogP4.83
Rot. Bonds4

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

3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide (PubChem CID 146051372) has the molecular formula C16H13BrN2O2S and a molecular weight of 377.26 g/mol. Its IUPAC name is 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide.

Molecular Properties

Compound Name3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
PubChem CID146051372
Molecular FormulaC16H13BrN2O2S
Molecular Weight377.26 g/mol
Exact Mass375.99
IUPAC Name3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
SMILESBr.O=C(O)c1cccc(Nc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C16H12N2O2S.BrH/c19-15(20)12-7-4-8-13(9-12)17-16-18-14(10-21-16)11-5-2-1-3-6-11;/h1-10H,(H,17,18)(H,19,20);1H
InChIKeyIKBQPIWTXZDOKX-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

3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 156518211
4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
CID 142684609
N-[3-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 84564808
3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 59429737
3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 58791547
1-[3-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 53338346
3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride
CID 18774577
3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride
CID 2870199
[3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate
CID 87950054
methyl 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565441

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide?
The IUPAC name of 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide (CID 146051372) is 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide.
What is the SMILES notation for 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide?
The canonical SMILES for 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide is Br.O=C(O)c1cccc(Nc2nc(-c3ccccc3)cs2)c1.
What is the InChIKey of 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide?
The InChIKey is IKBQPIWTXZDOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S.BrH/c19-15(20)12-7-4-8-13(9-12)17-16-18-14(10-21-16)11-5-2-1-3-6-11;/h1-10H,(H,17,18)(H,19,20);1H.
What are the key properties of 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide?
3-[(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 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide is sourced from PubChem (CID 146051372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).