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

C22H17FN2O3S — CID 59385329

IUPACmethyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1OC
InChIInChI=1S/C22H17FN2O3S/c1-27-19-11-14(5-9-17(19)21(26)28-2)13-3-7-16(8-4-13)24-22-25-18-10-6-15(23)12-20(18)29-22/h3-12H,1-2H3,(H,24,25)
InChIKeyYXNOCRXBMYYWLN-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.64
Rot. Bonds5

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

methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate (PubChem CID 59385329) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate
PubChem CID59385329
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC Namemethyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1OC
InChIInChI=1S/C22H17FN2O3S/c1-27-19-11-14(5-9-17(19)21(26)28-2)13-3-7-16(8-4-13)24-22-25-18-10-6-15(23)12-20(18)29-22/h3-12H,1-2H3,(H,24,25)
InChIKeyYXNOCRXBMYYWLN-UHFFFAOYSA-N
XLogP5.64
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 748071
4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 750191
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
3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 2596988
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate (CID 59385329) is methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate is COC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1OC.
What is the InChIKey of methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate?
The InChIKey is YXNOCRXBMYYWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c1-27-19-11-14(5-9-17(19)21(26)28-2)13-3-7-16(8-4-13)24-22-25-18-10-6-15(23)12-20(18)29-22/h3-12H,1-2H3,(H,24,25).
What are the key properties of methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate?
methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate has a molecular weight of 408.45 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate is sourced from PubChem (CID 59385329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).