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

C21H15Cl2N3O3S3 — CID 71078195

IUPAC(2E)-7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-methylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCSc1nccc(/C=C2/Sc3cc(S(=O)(=O)Cc4c(Cl)cccc4Cl)ccc3NC2=O)n1
InChIInChI=1S/C21H15Cl2N3O3S3/c1-30-21-24-8-7-12(25-21)9-19-20(27)26-17-6-5-13(10-18(17)31-19)32(28,29)11-14-15(22)3-2-4-16(14)23/h2-10H,11H2,1H3,(H,26,27)/b19-9+
InChIKeyKMAPHJJEPCLZBJ-DJKKODMXSA-N
MW524.48 g/mol
LogP5.56
Rot. Bonds5

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

(2E)-7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-methylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 71078195) has the molecular formula C21H15Cl2N3O3S3 and a molecular weight of 524.48 g/mol. Its IUPAC name is (2E)-7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-methylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-methylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID71078195
Molecular FormulaC21H15Cl2N3O3S3
Molecular Weight524.48 g/mol
Exact Mass522.97
IUPAC Name(2E)-7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-methylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCSc1nccc(/C=C2/Sc3cc(S(=O)(=O)Cc4c(Cl)cccc4Cl)ccc3NC2=O)n1
InChIInChI=1S/C21H15Cl2N3O3S3/c1-30-21-24-8-7-12(25-21)9-19-20(27)26-17-6-5-13(10-18(17)31-19)32(28,29)11-14-15(22)3-2-4-16(14)23/h2-10H,11H2,1H3,(H,26,27)/b19-9+
InChIKeyKMAPHJJEPCLZBJ-DJKKODMXSA-N
XLogP5.56
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 55.56
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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Frequently Asked Questions

What is the IUPAC name of (2E)-7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-methylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-methylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one (CID 71078195) is (2E)-7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-methylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-methylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-methylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one is CSc1nccc(/C=C2/Sc3cc(S(=O)(=O)Cc4c(Cl)cccc4Cl)ccc3NC2=O)n1.
What is the InChIKey of (2E)-7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-methylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is KMAPHJJEPCLZBJ-DJKKODMXSA-N. The full InChI is InChI=1S/C21H15Cl2N3O3S3/c1-30-21-24-8-7-12(25-21)9-19-20(27)26-17-6-5-13(10-18(17)31-19)32(28,29)11-14-15(22)3-2-4-16(14)23/h2-10H,11H2,1H3,(H,26,27)/b19-9+.
What are the key properties of (2E)-7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-methylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one?
(2E)-7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-methylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 524.48 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(2-methylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 71078195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).