(4S)-4-(4-ethoxyphenyl)-3,3-difluoro-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]azetidin-2-one

C25H20F2N2O2S — CID 25387855

IUPAC(4S)-4-(4-ethoxyphenyl)-3,3-difluoro-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]azetidin-2-one
SMILESCCOc1ccc([C@@H]2N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C(=O)C2(F)F)cc1
InChIInChI=1S/C25H20F2N2O2S/c1-3-31-19-11-7-16(8-12-19)22-25(26,27)24(30)29(22)18-9-5-17(6-10-18)23-28-20-13-4-15(2)14-21(20)32-23/h4-14,22H,3H2,1-2H3/t22-/m0/s1
InChIKeySAGSIMYEOAWMDY-QFIPXVFZSA-N
MW450.51 g/mol
LogP6.39
Rot. Bonds5

About (4S)-4-(4-ethoxyphenyl)-3,3-difluoro-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]azetidin-2-one

(4S)-4-(4-ethoxyphenyl)-3,3-difluoro-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]azetidin-2-one (PubChem CID 25387855) has the molecular formula C25H20F2N2O2S and a molecular weight of 450.51 g/mol. Its IUPAC name is (4S)-4-(4-ethoxyphenyl)-3,3-difluoro-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]azetidin-2-one.

Molecular Properties

Compound Name(4S)-4-(4-ethoxyphenyl)-3,3-difluoro-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]azetidin-2-one
PubChem CID25387855
Molecular FormulaC25H20F2N2O2S
Molecular Weight450.51 g/mol
Exact Mass450.12
IUPAC Name(4S)-4-(4-ethoxyphenyl)-3,3-difluoro-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]azetidin-2-one
SMILESCCOc1ccc([C@@H]2N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C(=O)C2(F)F)cc1
InChIInChI=1S/C25H20F2N2O2S/c1-3-31-19-11-7-16(8-12-19)22-25(26,27)24(30)29(22)18-9-5-17(6-10-18)23-28-20-13-4-15(2)14-21(20)32-23/h4-14,22H,3H2,1-2H3/t22-/m0/s1
InChIKeySAGSIMYEOAWMDY-QFIPXVFZSA-N
XLogP6.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline
CID 79511111
6-ethoxy-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinolin-4-amine
CID 169487793
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 41021854
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
(3aR,7aS)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2301112
2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole
CID 58835374
(3R)-2-(4-ethoxyphenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2348475
4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3642407
N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenoxyacetamide
CID 23743798
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-ethoxyphenyl)-3,3-difluoro-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]azetidin-2-one?
The IUPAC name of (4S)-4-(4-ethoxyphenyl)-3,3-difluoro-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]azetidin-2-one (CID 25387855) is (4S)-4-(4-ethoxyphenyl)-3,3-difluoro-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]azetidin-2-one.
What is the SMILES notation for (4S)-4-(4-ethoxyphenyl)-3,3-difluoro-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]azetidin-2-one?
The canonical SMILES for (4S)-4-(4-ethoxyphenyl)-3,3-difluoro-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]azetidin-2-one is CCOc1ccc([C@@H]2N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C(=O)C2(F)F)cc1.
What is the InChIKey of (4S)-4-(4-ethoxyphenyl)-3,3-difluoro-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]azetidin-2-one?
The InChIKey is SAGSIMYEOAWMDY-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20F2N2O2S/c1-3-31-19-11-7-16(8-12-19)22-25(26,27)24(30)29(22)18-9-5-17(6-10-18)23-28-20-13-4-15(2)14-21(20)32-23/h4-14,22H,3H2,1-2H3/t22-/m0/s1.
What are the key properties of (4S)-4-(4-ethoxyphenyl)-3,3-difluoro-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]azetidin-2-one?
(4S)-4-(4-ethoxyphenyl)-3,3-difluoro-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]azetidin-2-one has a molecular weight of 450.51 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-ethoxyphenyl)-3,3-difluoro-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]azetidin-2-one is sourced from PubChem (CID 25387855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).