(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one

C24H19F2NO5S2 — CID 90074382

IUPAC(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1cccc(OC)c1CS(=O)(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(F)cc1F)S2
InChIInChI=1S/C24H19F2NO5S2/c1-31-20-4-3-5-21(32-2)17(20)13-34(29,30)16-8-9-22-19(12-16)27-24(28)23(33-22)10-14-6-7-15(25)11-18(14)26/h3-12H,13H2,1-2H3,(H,27,28)/b23-10-
InChIKeyDBHXDNYHAFQNJQ-RMORIDSASA-N
MW503.55 g/mol
LogP5.04
Rot. Bonds6

About (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one

(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 90074382) has the molecular formula C24H19F2NO5S2 and a molecular weight of 503.55 g/mol. Its IUPAC name is (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
PubChem CID90074382
Molecular FormulaC24H19F2NO5S2
Molecular Weight503.55 g/mol
Exact Mass503.07
IUPAC Name(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1cccc(OC)c1CS(=O)(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(F)cc1F)S2
InChIInChI=1S/C24H19F2NO5S2/c1-31-20-4-3-5-21(32-2)17(20)13-34(29,30)16-8-9-22-19(12-16)27-24(28)23(33-22)10-14-6-7-15(25)11-18(14)26/h3-12H,13H2,1-2H3,(H,27,28)/b23-10-
InChIKeyDBHXDNYHAFQNJQ-RMORIDSASA-N
XLogP5.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 90074748
(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074545
(2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71078279
(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90075067
(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074725
(2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71076631
7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71078441
(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074922
(2E)-2-[(2,4-dimethylphenyl)methylidene]-7-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 71076787
methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate
CID 71078340
methyl 2-[4-[(E)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate
CID 90075012
methyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate
CID 90074846

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one (CID 90074382) is (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one is COc1cccc(OC)c1CS(=O)(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(F)cc1F)S2.
What is the InChIKey of (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is DBHXDNYHAFQNJQ-RMORIDSASA-N. The full InChI is InChI=1S/C24H19F2NO5S2/c1-31-20-4-3-5-21(32-2)17(20)13-34(29,30)16-8-9-22-19(12-16)27-24(28)23(33-22)10-14-6-7-15(25)11-18(14)26/h3-12H,13H2,1-2H3,(H,27,28)/b23-10-.
What are the key properties of (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 503.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 90074382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).