1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one

C30H25FN2O4S2 — CID 158447948

IUPAC1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(CC(=O)Cc4ccc(F)cc4)cc3)cc2s1
InChIInChI=1S/C30H25FN2O4S2/c1-37-28-18-25(39(2,35)36)12-14-26(28)32-30-33-27-13-9-22(17-29(27)38-30)21-7-3-19(4-8-21)15-24(34)16-20-5-10-23(31)11-6-20/h3-14,17-18H,15-16H2,1-2H3,(H,32,33)
InChIKeyHDPUPAHLTJYFRM-UHFFFAOYSA-N
MW560.67 g/mol
LogP6.61
Rot. Bonds9

About 1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one

1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one (PubChem CID 158447948) has the molecular formula C30H25FN2O4S2 and a molecular weight of 560.67 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one
PubChem CID158447948
Molecular FormulaC30H25FN2O4S2
Molecular Weight560.67 g/mol
Exact Mass560.12
IUPAC Name1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(CC(=O)Cc4ccc(F)cc4)cc3)cc2s1
InChIInChI=1S/C30H25FN2O4S2/c1-37-28-18-25(39(2,35)36)12-14-26(28)32-30-33-27-13-9-22(17-29(27)38-30)21-7-3-19(4-8-21)15-24(34)16-20-5-10-23(31)11-6-20/h3-14,17-18H,15-16H2,1-2H3,(H,32,33)
InChIKeyHDPUPAHLTJYFRM-UHFFFAOYSA-N
XLogP6.61
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one with MolForge

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Related Compounds

1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42654592
2-(2,5-difluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 167986896
(4-fluorophenyl) N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate
CID 57422910
methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate
CID 58778884
2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2059533
2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate
CID 145418050
1-[(2-methoxyphenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42653679
2-(3,4-dimethylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666726
4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 18585976
2-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666779
1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone
CID 110827577
2-(4-fluorophenyl)-4-methoxy-N-[(5-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 142785286

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one (CID 158447948) is 1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one is COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(CC(=O)Cc4ccc(F)cc4)cc3)cc2s1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one?
The InChIKey is HDPUPAHLTJYFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN2O4S2/c1-37-28-18-25(39(2,35)36)12-14-26(28)32-30-33-27-13-9-22(17-29(27)38-30)21-7-3-19(4-8-21)15-24(34)16-20-5-10-23(31)11-6-20/h3-14,17-18H,15-16H2,1-2H3,(H,32,33).
What are the key properties of 1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one?
1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one has a molecular weight of 560.67 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one is sourced from PubChem (CID 158447948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).