(2Z)-6-[(2-chloro-6-ethylphenyl)methylsulfonyl]-2-[(2-ethylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one

C24H22ClN3O3S3 — CID 170229260

IUPAC(2Z)-6-[(2-chloro-6-ethylphenyl)methylsulfonyl]-2-[(2-ethylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCCSc1nccc(/C=C2\Sc3ccc(S(=O)(=O)Cc4c(Cl)cccc4CC)cc3NC2=O)n1
InChIInChI=1S/C24H22ClN3O3S3/c1-3-15-6-5-7-19(25)18(15)14-34(30,31)17-8-9-21-20(13-17)28-23(29)22(33-21)12-16-10-11-26-24(27-16)32-4-2/h5-13H,3-4,14H2,1-2H3,(H,28,29)/b22-12-
InChIKeyFRYKWSPNAKUEQI-UUYOSTAYSA-N
MW532.11 g/mol
LogP5.86
Rot. Bonds7

About (2Z)-6-[(2-chloro-6-ethylphenyl)methylsulfonyl]-2-[(2-ethylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one

(2Z)-6-[(2-chloro-6-ethylphenyl)methylsulfonyl]-2-[(2-ethylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 170229260) has the molecular formula C24H22ClN3O3S3 and a molecular weight of 532.11 g/mol. Its IUPAC name is (2Z)-6-[(2-chloro-6-ethylphenyl)methylsulfonyl]-2-[(2-ethylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-6-[(2-chloro-6-ethylphenyl)methylsulfonyl]-2-[(2-ethylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID170229260
Molecular FormulaC24H22ClN3O3S3
Molecular Weight532.11 g/mol
Exact Mass531.05
IUPAC Name(2Z)-6-[(2-chloro-6-ethylphenyl)methylsulfonyl]-2-[(2-ethylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCCSc1nccc(/C=C2\Sc3ccc(S(=O)(=O)Cc4c(Cl)cccc4CC)cc3NC2=O)n1
InChIInChI=1S/C24H22ClN3O3S3/c1-3-15-6-5-7-19(25)18(15)14-34(30,31)17-8-9-21-20(13-17)28-23(29)22(33-21)12-16-10-11-26-24(27-16)32-4-2/h5-13H,3-4,14H2,1-2H3,(H,28,29)/b22-12-
InChIKeyFRYKWSPNAKUEQI-UUYOSTAYSA-N
XLogP5.86
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.11
LogP ≤ 55.86
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 (2Z)-6-[(2-chloro-6-ethylphenyl)methylsulfonyl]-2-[(2-ethylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-6-[(2-chloro-6-ethylphenyl)methylsulfonyl]-2-[(2-ethylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one (CID 170229260) is (2Z)-6-[(2-chloro-6-ethylphenyl)methylsulfonyl]-2-[(2-ethylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-6-[(2-chloro-6-ethylphenyl)methylsulfonyl]-2-[(2-ethylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-6-[(2-chloro-6-ethylphenyl)methylsulfonyl]-2-[(2-ethylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one is CCSc1nccc(/C=C2\Sc3ccc(S(=O)(=O)Cc4c(Cl)cccc4CC)cc3NC2=O)n1.
What is the InChIKey of (2Z)-6-[(2-chloro-6-ethylphenyl)methylsulfonyl]-2-[(2-ethylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is FRYKWSPNAKUEQI-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S3/c1-3-15-6-5-7-19(25)18(15)14-34(30,31)17-8-9-21-20(13-17)28-23(29)22(33-21)12-16-10-11-26-24(27-16)32-4-2/h5-13H,3-4,14H2,1-2H3,(H,28,29)/b22-12-.
What are the key properties of (2Z)-6-[(2-chloro-6-ethylphenyl)methylsulfonyl]-2-[(2-ethylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-6-[(2-chloro-6-ethylphenyl)methylsulfonyl]-2-[(2-ethylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 532.11 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[(2-chloro-6-ethylphenyl)methylsulfonyl]-2-[(2-ethylsulfanylpyrimidin-4-yl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 170229260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).