3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid

C17H11N3O2S — CID 156518211

IUPAC3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESN#Cc1cccc(-c2csc(Nc3cccc(C(=O)O)c3)n2)c1
InChIInChI=1S/C17H11N3O2S/c18-9-11-3-1-4-12(7-11)15-10-23-17(20-15)19-14-6-2-5-13(8-14)16(21)22/h1-8,10H,(H,19,20)(H,21,22)
InChIKeyJDXBAHDMPIYERX-UHFFFAOYSA-N
MW321.36 g/mol
LogP4.12
Rot. Bonds4

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

3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 156518211) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID156518211
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC Name3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESN#Cc1cccc(-c2csc(Nc3cccc(C(=O)O)c3)n2)c1
InChIInChI=1S/C17H11N3O2S/c18-9-11-3-1-4-12(7-11)15-10-23-17(20-15)19-14-6-2-5-13(8-14)16(21)22/h1-8,10H,(H,19,20)(H,21,22)
InChIKeyJDXBAHDMPIYERX-UHFFFAOYSA-N
XLogP4.12
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
CID 146051372
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 59429737
3-cyano-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 7948158
1-[3-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 53338346
3-acetylbenzonitrile;3-[2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile
CID 158426483
3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
CID 142684609
3-cyano-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 122286155
3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile
CID 153365704
3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 58791547
4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride
CID 18774577

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid (CID 156518211) is 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid is N#Cc1cccc(-c2csc(Nc3cccc(C(=O)O)c3)n2)c1.
What is the InChIKey of 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is JDXBAHDMPIYERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c18-9-11-3-1-4-12(7-11)15-10-23-17(20-15)19-14-6-2-5-13(8-14)16(21)22/h1-8,10H,(H,19,20)(H,21,22).
What are the key properties of 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 321.36 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 156518211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).