(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one

C22H12Br2F3NO3S2 — CID 90075067

IUPAC(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(S(=O)(=O)Cc3c(Br)cccc3Br)ccc2S/C1=C/c1c(F)cc(F)cc1F
InChIInChI=1S/C22H12Br2F3NO3S2/c23-15-2-1-3-16(24)14(15)10-33(30,31)12-4-5-20-19(8-12)28-22(29)21(32-20)9-13-17(26)6-11(25)7-18(13)27/h1-9H,10H2,(H,28,29)/b21-9+
InChIKeyAZDRAOIRAOZEHE-ZVBGSRNCSA-N
MW619.28 g/mol
LogP6.69
Rot. Bonds4

About (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one

(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 90075067) has the molecular formula C22H12Br2F3NO3S2 and a molecular weight of 619.28 g/mol. Its IUPAC name is (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID90075067
Molecular FormulaC22H12Br2F3NO3S2
Molecular Weight619.28 g/mol
Exact Mass616.86
IUPAC Name(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(S(=O)(=O)Cc3c(Br)cccc3Br)ccc2S/C1=C/c1c(F)cc(F)cc1F
InChIInChI=1S/C22H12Br2F3NO3S2/c23-15-2-1-3-16(24)14(15)10-33(30,31)12-4-5-20-19(8-12)28-22(29)21(32-20)9-13-17(26)6-11(25)7-18(13)27/h1-9H,10H2,(H,28,29)/b21-9+
InChIKeyAZDRAOIRAOZEHE-ZVBGSRNCSA-N
XLogP6.69
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.28
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4-difluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71078279
(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074922
(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 90074748
(2Z)-2-[(2,4-difluorophenyl)methylidene]-6-[(2,6-dimethoxyphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 90074382
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-difluorophenyl)methylsulfonyl]-2-[(2,4,6-trimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074545
2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 123529453
[4-[(Z)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 90074741
(2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71076631
(2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 71078198
(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074725
methyl 2-[4-[(Z)-[6-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate
CID 90074846

Frequently Asked Questions

What is the IUPAC name of (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one (CID 90075067) is (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one is O=C1Nc2cc(S(=O)(=O)Cc3c(Br)cccc3Br)ccc2S/C1=C/c1c(F)cc(F)cc1F.
What is the InChIKey of (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is AZDRAOIRAOZEHE-ZVBGSRNCSA-N. The full InChI is InChI=1S/C22H12Br2F3NO3S2/c23-15-2-1-3-16(24)14(15)10-33(30,31)12-4-5-20-19(8-12)28-22(29)21(32-20)9-13-17(26)6-11(25)7-18(13)27/h1-9H,10H2,(H,28,29)/b21-9+.
What are the key properties of (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
(2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 619.28 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-[(2,6-dibromophenyl)methylsulfonyl]-2-[(2,4,6-trifluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 90075067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).