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

C22H16F2N2O3S — CID 59385246

IUPACmethyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1OC
InChIInChI=1S/C22H16F2N2O3S/c1-28-19-10-13(3-6-15(19)21(27)29-2)12-4-7-17(16(24)9-12)25-22-26-18-8-5-14(23)11-20(18)30-22/h3-11H,1-2H3,(H,25,26)
InChIKeyLNELNDWSEHQUCD-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.78
Rot. Bonds5

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

methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate (PubChem CID 59385246) has the molecular formula C22H16F2N2O3S and a molecular weight of 426.44 g/mol. Its IUPAC name is methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate
PubChem CID59385246
Molecular FormulaC22H16F2N2O3S
Molecular Weight426.44 g/mol
Exact Mass426.08
IUPAC Namemethyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1OC
InChIInChI=1S/C22H16F2N2O3S/c1-28-19-10-13(3-6-15(19)21(27)29-2)12-4-7-17(16(24)9-12)25-22-26-18-8-5-14(23)11-20(18)30-22/h3-11H,1-2H3,(H,25,26)
InChIKeyLNELNDWSEHQUCD-UHFFFAOYSA-N
XLogP5.78
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
N-(1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 669445
N-(1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 708625
N-(6-Methoxy-benzothiazol-2-yl)-3-(2-oxo-2H-chromen-3-yl)-benzamide
CID 1392245
Casein kinase 1|A-IN-3
CID 670753
4-benzoyl-N-(6-methoxybenzo[d]thiazol-2-yl)benzamide
CID 1548163
6-(((1,3-Benzothiazol-2-yl)amino)methyl)-5,8-dimethoxy-1,4-dihydro-1,4-naphthalenedione
CID 72543967
N-(6-trifluoromethylbenzothiazole-2-yl)-2-(3-methoxyphenyl)acetamide
CID 77106466
N-(6-trifluoromethylbenzothiazole-2-yl)-2-(2-methoxyphenyl)acetamide
CID 77106468
4-(amino(phenyl)methyl)-N-(6-methoxybenzo[d]thiazol-2-yl)benzamide
CID 91664349
(R)-4-(amino(phenyl)methyl)-N-(6-methoxybenzo[d]thiazol-2-yl)benzamide
CID 110876892
(S)-4-(amino(phenyl)methyl)-N-(6-methoxybenzo[d]thiazol-2-yl)benzamide
CID 110876919

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate (CID 59385246) is methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate is COC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1OC.
What is the InChIKey of methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate?
The InChIKey is LNELNDWSEHQUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O3S/c1-28-19-10-13(3-6-15(19)21(27)29-2)12-4-7-17(16(24)9-12)25-22-26-18-8-5-14(23)11-20(18)30-22/h3-11H,1-2H3,(H,25,26).
What are the key properties of methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate?
methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate has a molecular weight of 426.44 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate is sourced from PubChem (CID 59385246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).