2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid

C20H12ClFN2O2S — CID 59385271

IUPAC2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1Cl
InChIInChI=1S/C20H12ClFN2O2S/c21-16-9-12(3-7-15(16)19(25)26)11-1-5-14(6-2-11)23-20-24-17-8-4-13(22)10-18(17)27-20/h1-10H,(H,23,24)(H,25,26)
InChIKeyBKONZJDHGUKBIY-UHFFFAOYSA-N
MW398.85 g/mol
LogP6.20
Rot. Bonds4

About 2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid

2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid (PubChem CID 59385271) has the molecular formula C20H12ClFN2O2S and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
PubChem CID59385271
Molecular FormulaC20H12ClFN2O2S
Molecular Weight398.85 g/mol
Exact Mass398.03
IUPAC Name2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1Cl
InChIInChI=1S/C20H12ClFN2O2S/c21-16-9-12(3-7-15(16)19(25)26)11-1-5-14(6-2-11)23-20-24-17-8-4-13(22)10-18(17)27-20/h1-10H,(H,23,24)(H,25,26)
InChIKeyBKONZJDHGUKBIY-UHFFFAOYSA-N
XLogP6.20
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.85
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
CID 7147094
(2S)-2-[[2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 11584139
(2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane
CID 159048816
4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid
CID 143219321
(2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid
CID 11511327
(2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid
CID 59009702
6-fluoro-N-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7086355
(2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 73349048
2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1391844
[(4R)-3-[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]-5,5-dimethyl-1,3-thiazolidin-4-yl] hydrogen carbonate
CID 87519315
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl] (2S)-pyrrolidine-2-carboxylate
CID 87288187

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid (CID 59385271) is 2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid?
The InChIKey is BKONZJDHGUKBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN2O2S/c21-16-9-12(3-7-15(16)19(25)26)11-1-5-14(6-2-11)23-20-24-17-8-4-13(22)10-18(17)27-20/h1-10H,(H,23,24)(H,25,26).
What are the key properties of 2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid?
2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid has a molecular weight of 398.85 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid is sourced from PubChem (CID 59385271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).