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

C25H21F2NO6S2 — CID 90074545

IUPAC(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1cc(OC)c(/C=C2/Sc3ccc(S(=O)(=O)Cc4c(F)cccc4F)cc3NC2=O)c(OC)c1
InChIInChI=1S/C25H21F2NO6S2/c1-32-14-9-21(33-2)16(22(10-14)34-3)12-24-25(29)28-20-11-15(7-8-23(20)35-24)36(30,31)13-17-18(26)5-4-6-19(17)27/h4-12H,13H2,1-3H3,(H,28,29)/b24-12+
InChIKeyJMUMHAICFSUHBL-WYMPLXKRSA-N
MW533.57 g/mol
LogP5.05
Rot. Bonds7

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

(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 90074545) has the molecular formula C25H21F2NO6S2 and a molecular weight of 533.57 g/mol. Its IUPAC name is (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID90074545
Molecular FormulaC25H21F2NO6S2
Molecular Weight533.57 g/mol
Exact Mass533.08
IUPAC Name(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1cc(OC)c(/C=C2/Sc3ccc(S(=O)(=O)Cc4c(F)cccc4F)cc3NC2=O)c(OC)c1
InChIInChI=1S/C25H21F2NO6S2/c1-32-14-9-21(33-2)16(22(10-14)34-3)12-24-25(29)28-20-11-15(7-8-23(20)35-24)36(30,31)13-17-18(26)5-4-6-19(17)27/h4-12H,13H2,1-3H3,(H,28,29)/b24-12+
InChIKeyJMUMHAICFSUHBL-WYMPLXKRSA-N
XLogP5.05
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074725
(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 90074382
(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90075067
(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 90074748
(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074922
methyl 4-[(E)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-3-nitrobenzoate
CID 71078340
[4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 89253101
methyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate
CID 90074846
(2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71076631
methyl 2-[4-[(E)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate
CID 90075012
[4-[(Z)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 90074741
7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71078441

Frequently Asked Questions

What is the IUPAC name of (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one (CID 90074545) is (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one is COc1cc(OC)c(/C=C2/Sc3ccc(S(=O)(=O)Cc4c(F)cccc4F)cc3NC2=O)c(OC)c1.
What is the InChIKey of (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is JMUMHAICFSUHBL-WYMPLXKRSA-N. The full InChI is InChI=1S/C25H21F2NO6S2/c1-32-14-9-21(33-2)16(22(10-14)34-3)12-24-25(29)28-20-11-15(7-8-23(20)35-24)36(30,31)13-17-18(26)5-4-6-19(17)27/h4-12H,13H2,1-3H3,(H,28,29)/b24-12+.
What are the key properties of (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one?
(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 533.57 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 90074545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).