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

C18H17ClN2O2S — CID 2870199

IUPAC3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride
SMILESCc1ccc(-c2csc(Nc3cccc(C(=O)O)c3)n2)c(C)c1.Cl
InChIInChI=1S/C18H16N2O2S.ClH/c1-11-6-7-15(12(2)8-11)16-10-23-18(20-16)19-14-5-3-4-13(9-14)17(21)22;/h3-10H,1-2H3,(H,19,20)(H,21,22);1H
InChIKeyMLBQJKHSHCLFEP-UHFFFAOYSA-N
MW360.87 g/mol
LogP5.29
Rot. Bonds4

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

3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride (PubChem CID 2870199) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride
PubChem CID2870199
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC Name3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride
SMILESCc1ccc(-c2csc(Nc3cccc(C(=O)O)c3)n2)c(C)c1.Cl
InChIInChI=1S/C18H16N2O2S.ClH/c1-11-6-7-15(12(2)8-11)16-10-23-18(20-16)19-14-5-3-4-13(9-14)17(21)22;/h3-10H,1-2H3,(H,19,20)(H,21,22);1H
InChIKeyMLBQJKHSHCLFEP-UHFFFAOYSA-N
XLogP5.29
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.87
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 53338461
methyl 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565448
3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride
CID 18774577
3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
CID 146051372
4-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 82059186
1-[3-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 1075902
4-(2-fluoro-5-methylphenyl)-N-(3-methylphenyl)-1,3-thiazol-2-amine
CID 71396303
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 156518211
5-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-hydroxybenzoic acid
CID 695891
3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoic acid
CID 25335438
4-(2,4-dimethylphenyl)-N-methyl-1,3-thiazol-2-amine
CID 17465165

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride?
The IUPAC name of 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride (CID 2870199) is 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride is Cc1ccc(-c2csc(Nc3cccc(C(=O)O)c3)n2)c(C)c1.Cl.
What is the InChIKey of 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride?
The InChIKey is MLBQJKHSHCLFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S.ClH/c1-11-6-7-15(12(2)8-11)16-10-23-18(20-16)19-14-5-3-4-13(9-14)17(21)22;/h3-10H,1-2H3,(H,19,20)(H,21,22);1H.
What are the key properties of 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride?
3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride has a molecular weight of 360.87 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 2870199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).