5-[4-[3-(4-chloro-2-methylphenyl)phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one

C24H22ClNO4S — CID 71815154

IUPAC5-[4-[3-(4-chloro-2-methylphenyl)phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one
SMILESCOc1cc(-c2cccc(-c3ccc(Cl)cc3C)c2)ccc1C1CC(=O)NS(=O)(=O)C1
InChIInChI=1S/C24H22ClNO4S/c1-15-10-20(25)7-9-21(15)18-5-3-4-16(11-18)17-6-8-22(23(12-17)30-2)19-13-24(27)26-31(28,29)14-19/h3-12,19H,13-14H2,1-2H3,(H,26,27)
InChIKeyRZHMKIWAHJFEAC-UHFFFAOYSA-N
MW455.96 g/mol
LogP4.92
Rot. Bonds4

About 5-[4-[3-(4-chloro-2-methylphenyl)phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one

5-[4-[3-(4-chloro-2-methylphenyl)phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one (PubChem CID 71815154) has the molecular formula C24H22ClNO4S and a molecular weight of 455.96 g/mol. Its IUPAC name is 5-[4-[3-(4-chloro-2-methylphenyl)phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one.

Molecular Properties

Compound Name5-[4-[3-(4-chloro-2-methylphenyl)phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one
PubChem CID71815154
Molecular FormulaC24H22ClNO4S
Molecular Weight455.96 g/mol
Exact Mass455.10
IUPAC Name5-[4-[3-(4-chloro-2-methylphenyl)phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one
SMILESCOc1cc(-c2cccc(-c3ccc(Cl)cc3C)c2)ccc1C1CC(=O)NS(=O)(=O)C1
InChIInChI=1S/C24H22ClNO4S/c1-15-10-20(25)7-9-21(15)18-5-3-4-16(11-18)17-6-8-22(23(12-17)30-2)19-13-24(27)26-31(28,29)14-19/h3-12,19H,13-14H2,1-2H3,(H,26,27)
InChIKeyRZHMKIWAHJFEAC-UHFFFAOYSA-N
XLogP4.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one
CID 71815086
3-(4-chloro-2-methylphenyl)aniline
CID 172652401
5-(3-chlorophenyl)-1-fluoro-3-methoxy-2-methylbenzene
CID 123222011
4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde
CID 81447221
6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90954359
4-chloro-1-(3-ethylphenyl)-2-methoxybenzene
CID 122487988
sodium 4-(4-chloro-2-methylphenyl)phenolate
CID 174930978
2-chloro-4-(4-chloro-2-methylphenyl)-1-methylbenzene
CID 70919846
4-chloro-1-(4-fluorophenyl)-2-methylbenzene
CID 46314507
3-(4-chloro-2-methoxyphenyl)-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 134982327
4-(2,4-dichlorophenyl)piperidine-2,6-dione
CID 63156604
(4R)-4-(2-methoxyphenyl)pyrrolidin-2-one
CID 15895393

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(4-chloro-2-methylphenyl)phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one?
The IUPAC name of 5-[4-[3-(4-chloro-2-methylphenyl)phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one (CID 71815154) is 5-[4-[3-(4-chloro-2-methylphenyl)phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one.
What is the SMILES notation for 5-[4-[3-(4-chloro-2-methylphenyl)phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one?
The canonical SMILES for 5-[4-[3-(4-chloro-2-methylphenyl)phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one is COc1cc(-c2cccc(-c3ccc(Cl)cc3C)c2)ccc1C1CC(=O)NS(=O)(=O)C1.
What is the InChIKey of 5-[4-[3-(4-chloro-2-methylphenyl)phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one?
The InChIKey is RZHMKIWAHJFEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4S/c1-15-10-20(25)7-9-21(15)18-5-3-4-16(11-18)17-6-8-22(23(12-17)30-2)19-13-24(27)26-31(28,29)14-19/h3-12,19H,13-14H2,1-2H3,(H,26,27).
What are the key properties of 5-[4-[3-(4-chloro-2-methylphenyl)phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one?
5-[4-[3-(4-chloro-2-methylphenyl)phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one has a molecular weight of 455.96 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(4-chloro-2-methylphenyl)phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one is sourced from PubChem (CID 71815154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).