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

C20H13FN2O2S — CID 7147094

IUPAC4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1
InChIInChI=1S/C20H13FN2O2S/c21-15-7-10-17-18(11-15)26-20(23-17)22-16-8-5-13(6-9-16)12-1-3-14(4-2-12)19(24)25/h1-11H,(H,22,23)(H,24,25)
InChIKeyAMMQBBXJNLMQOB-UHFFFAOYSA-N
MW364.40 g/mol
LogP5.54
Rot. Bonds4

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

4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid (PubChem CID 7147094) has the molecular formula C20H13FN2O2S and a molecular weight of 364.40 g/mol. Its IUPAC name is 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
PubChem CID7147094
Molecular FormulaC20H13FN2O2S
Molecular Weight364.40 g/mol
Exact Mass364.07
IUPAC Name4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1
InChIInChI=1S/C20H13FN2O2S/c21-15-7-10-17-18(11-15)26-20(23-17)22-16-8-5-13(6-9-16)12-1-3-14(4-2-12)19(24)25/h1-11H,(H,22,23)(H,24,25)
InChIKeyAMMQBBXJNLMQOB-UHFFFAOYSA-N
XLogP5.54
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
CID 59385271
(2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid
CID 59009702
[(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
4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid
CID 143219321
(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]benzoyl] (2S)-pyrrolidine-2-carboxylate
CID 87288187
6-fluoro-N-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7086355
2-[(5-fluoro-2-pyridinyl)amino]-1,3-benzothiazole-6-carboxylic acid
CID 87722740
(2S)-2-[[2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 11584139
(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-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-2-methylpropanoic acid
CID 11496402
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid (CID 7147094) is 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1.
What is the InChIKey of 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid?
The InChIKey is AMMQBBXJNLMQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O2S/c21-15-7-10-17-18(11-15)26-20(23-17)22-16-8-5-13(6-9-16)12-1-3-14(4-2-12)19(24)25/h1-11H,(H,22,23)(H,24,25).
What are the key properties of 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid?
4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid has a molecular weight of 364.40 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid is sourced from PubChem (CID 7147094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).