methyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate

C25H20Cl2N2O5S2 — CID 90074846

IUPACmethyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate
SMILESCOC(=O)CNc1ccc(/C=C2\Sc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc3NC2=O)cc1
InChIInChI=1S/C25H20Cl2N2O5S2/c1-34-24(30)13-28-16-7-5-15(6-8-16)11-23-25(31)29-21-12-17(9-10-22(21)35-23)36(32,33)14-18-19(26)3-2-4-20(18)27/h2-12,28H,13-14H2,1H3,(H,29,31)/b23-11-
InChIKeyVVIDOKFOMVNYIL-KSEXSDGBSA-N
MW563.48 g/mol
LogP5.64
Rot. Bonds7

About methyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate

methyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate (PubChem CID 90074846) has the molecular formula C25H20Cl2N2O5S2 and a molecular weight of 563.48 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate
PubChem CID90074846
Molecular FormulaC25H20Cl2N2O5S2
Molecular Weight563.48 g/mol
Exact Mass562.02
IUPAC Namemethyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate
SMILESCOC(=O)CNc1ccc(/C=C2\Sc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc3NC2=O)cc1
InChIInChI=1S/C25H20Cl2N2O5S2/c1-34-24(30)13-28-16-7-5-15(6-8-16)11-23-25(31)29-21-12-17(9-10-22(21)35-23)36(32,33)14-18-19(26)3-2-4-20(18)27/h2-12,28H,13-14H2,1H3,(H,29,31)/b23-11-
InChIKeyVVIDOKFOMVNYIL-KSEXSDGBSA-N
XLogP5.64
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.48
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(E)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate
CID 90075012
(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074922
[4-[(Z)-[7-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
CID 89253135
(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074725
(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074545
(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
(2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71076631
(2E)-6-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074893
(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 90074748
6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 90074925
(2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074549

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate?
The IUPAC name of methyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate (CID 90074846) is methyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate is COC(=O)CNc1ccc(/C=C2\Sc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc3NC2=O)cc1.
What is the InChIKey of methyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate?
The InChIKey is VVIDOKFOMVNYIL-KSEXSDGBSA-N. The full InChI is InChI=1S/C25H20Cl2N2O5S2/c1-34-24(30)13-28-16-7-5-15(6-8-16)11-23-25(31)29-21-12-17(9-10-22(21)35-23)36(32,33)14-18-19(26)3-2-4-20(18)27/h2-12,28H,13-14H2,1H3,(H,29,31)/b23-11-.
What are the key properties of methyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate?
methyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate has a molecular weight of 563.48 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate is sourced from PubChem (CID 90074846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).