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

C21H15FN2O3S — CID 59385203

IUPAC4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)ccc1C(=O)O
InChIInChI=1S/C21H15FN2O3S/c1-27-18-10-13(4-8-16(18)20(25)26)12-2-6-15(7-3-12)23-21-24-17-9-5-14(22)11-19(17)28-21/h2-11H,1H3,(H,23,24)(H,25,26)
InChIKeyLYURTZZJAWWALN-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.55
Rot. Bonds5

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

4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid (PubChem CID 59385203) has the molecular formula C21H15FN2O3S and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid
PubChem CID59385203
Molecular FormulaC21H15FN2O3S
Molecular Weight394.43 g/mol
Exact Mass394.08
IUPAC Name4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)ccc1C(=O)O
InChIInChI=1S/C21H15FN2O3S/c1-27-18-10-13(4-8-16(18)20(25)26)12-2-6-15(7-3-12)23-21-24-17-9-5-14(22)11-19(17)28-21/h2-11H,1H3,(H,23,24)(H,25,26)
InChIKeyLYURTZZJAWWALN-UHFFFAOYSA-N
XLogP5.55
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R)-2-{[4-(3-fluoro-4-{[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino}phenyl)phenyl]carbonyl}cyclopentane-1-carboxylic acid
CID 11444140
2-Hydroxy-N-(6-methoxy-benzothiazol-2-yl)-benzamide
CID 782771
N-(1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 669445
N-(1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 708625
6-(((1,3-Benzothiazol-2-yl)amino)methyl)-5,8-dimethoxy-1,4-dihydro-1,4-naphthalenedione
CID 72543967
N-(6-Methoxy-benzothiazol-2-yl)-phthalamic acid
CID 705160
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide
CID 2238995
(E)-N-Benzothiazol-2-yl-2-cyano-3-(6-hydroxy-4-oxo-4H-chromen-3-yl)-acrylamide
CID 1839490
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)acetamide
CID 2641094
2-[2-[(6-Methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]benzoic acid
CID 1297783
N-(6-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4-oxo-4H-chromene-2-carboxamide
CID 4898416
Methyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]-2-hydroxybenzoate
CID 16007235

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid (CID 59385203) is 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid is COc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid?
The InChIKey is LYURTZZJAWWALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3S/c1-27-18-10-13(4-8-16(18)20(25)26)12-2-6-15(7-3-12)23-21-24-17-9-5-14(22)11-19(17)28-21/h2-11H,1H3,(H,23,24)(H,25,26).
What are the key properties of 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid?
4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid has a molecular weight of 394.43 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 59385203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).