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

C25H23FN2O3S — CID 59385335

IUPACbutyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1OC
InChIInChI=1S/C25H23FN2O3S/c1-3-4-13-31-24(29)20-11-7-17(14-22(20)30-2)16-5-9-19(10-6-16)27-25-28-21-12-8-18(26)15-23(21)32-25/h5-12,14-15H,3-4,13H2,1-2H3,(H,27,28)
InChIKeyGXYSVRRNKPMFNT-UHFFFAOYSA-N
MW450.54 g/mol
LogP6.81
Rot. Bonds8

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

butyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate (PubChem CID 59385335) has the molecular formula C25H23FN2O3S and a molecular weight of 450.54 g/mol. Its IUPAC name is butyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate.

Molecular Properties

Compound Namebutyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate
PubChem CID59385335
Molecular FormulaC25H23FN2O3S
Molecular Weight450.54 g/mol
Exact Mass450.14
IUPAC Namebutyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1OC
InChIInChI=1S/C25H23FN2O3S/c1-3-4-13-31-24(29)20-11-7-17(14-22(20)30-2)16-5-9-19(10-6-16)27-25-28-21-12-8-18(26)15-23(21)32-25/h5-12,14-15H,3-4,13H2,1-2H3,(H,27,28)
InChIKeyGXYSVRRNKPMFNT-UHFFFAOYSA-N
XLogP6.81
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
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
4-benzoyl-N-(6-propoxybenzo[d]thiazol-2-yl)benzamide
CID 117940920
Ethyl 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 118732524

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate?
The IUPAC name of butyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate (CID 59385335) is butyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate.
What is the SMILES notation for butyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate?
The canonical SMILES for butyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate is CCCCOC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1OC.
What is the InChIKey of butyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate?
The InChIKey is GXYSVRRNKPMFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3S/c1-3-4-13-31-24(29)20-11-7-17(14-22(20)30-2)16-5-9-19(10-6-16)27-25-28-21-12-8-18(26)15-23(21)32-25/h5-12,14-15H,3-4,13H2,1-2H3,(H,27,28).
What are the key properties of butyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate?
butyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate has a molecular weight of 450.54 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoate is sourced from PubChem (CID 59385335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).