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

C16H11ClF2N2O2S — CID 18774577

IUPAC3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(Nc2nc(-c3ccc(F)cc3F)cs2)c1
InChIInChI=1S/C16H10F2N2O2S.ClH/c17-10-4-5-12(13(18)7-10)14-8-23-16(20-14)19-11-3-1-2-9(6-11)15(21)22;/h1-8H,(H,19,20)(H,21,22);1H
InChIKeyNLPBBDBTRUICAC-UHFFFAOYSA-N
MW368.79 g/mol
LogP4.95
Rot. Bonds4

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

3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride (PubChem CID 18774577) has the molecular formula C16H11ClF2N2O2S and a molecular weight of 368.79 g/mol. Its IUPAC name is 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride
PubChem CID18774577
Molecular FormulaC16H11ClF2N2O2S
Molecular Weight368.79 g/mol
Exact Mass368.02
IUPAC Name3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(Nc2nc(-c3ccc(F)cc3F)cs2)c1
InChIInChI=1S/C16H10F2N2O2S.ClH/c17-10-4-5-12(13(18)7-10)14-8-23-16(20-14)19-11-3-1-2-9(6-11)15(21)22;/h1-8H,(H,19,20)(H,21,22);1H
InChIKeyNLPBBDBTRUICAC-UHFFFAOYSA-N
XLogP4.95
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride
CID 2870199
3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
CID 146051372
3-bromo-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 1011238
1-N,4-N-bis[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
CID 4116905
N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 3524198
[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-phenylmethanone
CID 63102442
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
1-[3-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 1075902
N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-2,2-diphenylacetamide
CID 2165576
1-[3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 53338461
3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 59429737

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride?
The IUPAC name of 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride (CID 18774577) is 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(Nc2nc(-c3ccc(F)cc3F)cs2)c1.
What is the InChIKey of 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride?
The InChIKey is NLPBBDBTRUICAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2O2S.ClH/c17-10-4-5-12(13(18)7-10)14-8-23-16(20-14)19-11-3-1-2-9(6-11)15(21)22;/h1-8H,(H,19,20)(H,21,22);1H.
What are the key properties of 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride?
3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride has a molecular weight of 368.79 g/mol, XLogP of 4.95, 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-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 18774577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).