7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one

C24H20Cl2N4O4S2 — CID 71078226

IUPAC7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2SC1=Cc1ccnc(N2CCOCC2)n1
InChIInChI=1S/C24H20Cl2N4O4S2/c25-18-2-1-3-19(26)17(18)14-36(32,33)16-4-5-20-21(13-16)35-22(23(31)29-20)12-15-6-7-27-24(28-15)30-8-10-34-11-9-30/h1-7,12-13H,8-11,14H2,(H,29,31)
InChIKeyUEDTYCYVQQVXAL-UHFFFAOYSA-N
MW563.49 g/mol
LogP4.68
Rot. Bonds5

About 7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one

7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 71078226) has the molecular formula C24H20Cl2N4O4S2 and a molecular weight of 563.49 g/mol. Its IUPAC name is 7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID71078226
Molecular FormulaC24H20Cl2N4O4S2
Molecular Weight563.49 g/mol
Exact Mass562.03
IUPAC Name7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2SC1=Cc1ccnc(N2CCOCC2)n1
InChIInChI=1S/C24H20Cl2N4O4S2/c25-18-2-1-3-19(26)17(18)14-36(32,33)16-4-5-20-21(13-16)35-22(23(31)29-20)12-15-6-7-27-24(28-15)30-8-10-34-11-9-30/h1-7,12-13H,8-11,14H2,(H,29,31)
InChIKeyUEDTYCYVQQVXAL-UHFFFAOYSA-N
XLogP4.68
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.49
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one (CID 71078226) is 7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one is O=C1Nc2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2SC1=Cc1ccnc(N2CCOCC2)n1.
What is the InChIKey of 7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is UEDTYCYVQQVXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O4S2/c25-18-2-1-3-19(26)17(18)14-36(32,33)16-4-5-20-21(13-16)35-22(23(31)29-20)12-15-6-7-27-24(28-15)30-8-10-34-11-9-30/h1-7,12-13H,8-11,14H2,(H,29,31).
What are the key properties of 7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one?
7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 563.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 71078226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).