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

C24H20Cl2N4O4S2 — CID 90074893

IUPAC(2E)-6-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc2S/C1=C/c1ccnc(N2CCOCC2)n1
InChIInChI=1S/C24H20Cl2N4O4S2/c25-18-2-1-3-19(26)17(18)14-36(32,33)16-4-5-21-20(13-16)29-23(31)22(35-21)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)/b22-12+
InChIKeyCCXBPGYSYVDWTO-WSDLNYQXSA-N
MW563.49 g/mol
LogP4.68
Rot. Bonds5

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

(2E)-6-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 90074893) has the molecular formula C24H20Cl2N4O4S2 and a molecular weight of 563.49 g/mol. Its IUPAC name is (2E)-6-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-6-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID90074893
Molecular FormulaC24H20Cl2N4O4S2
Molecular Weight563.49 g/mol
Exact Mass562.03
IUPAC Name(2E)-6-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc2S/C1=C/c1ccnc(N2CCOCC2)n1
InChIInChI=1S/C24H20Cl2N4O4S2/c25-18-2-1-3-19(26)17(18)14-36(32,33)16-4-5-21-20(13-16)29-23(31)22(35-21)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)/b22-12+
InChIKeyCCXBPGYSYVDWTO-WSDLNYQXSA-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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Related Compounds

CID 71078194
CID 71078194
CID 71078195
CID 71078195
CID 71078196
CID 71078196
CID 71078222
CID 71078222
CID 71078225
CID 71078225
CID 71078226
CID 71078226
CID 90074887
CID 90074887
CID 90074888
CID 90074888
CID 90074892
CID 90074892
CID 123574630
CID 123574630
CID 123938111
CID 123938111
CID 170229260
CID 170229260

Frequently Asked Questions

What is the IUPAC name of (2E)-6-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-6-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one (CID 90074893) is (2E)-6-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-6-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-6-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one is O=C1Nc2cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc2S/C1=C/c1ccnc(N2CCOCC2)n1.
What is the InChIKey of (2E)-6-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is CCXBPGYSYVDWTO-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H20Cl2N4O4S2/c25-18-2-1-3-19(26)17(18)14-36(32,33)16-4-5-21-20(13-16)29-23(31)22(35-21)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)/b22-12+.
What are the key properties of (2E)-6-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one?
(2E)-6-[(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 (2E)-6-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-morpholin-4-ylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 90074893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).