(2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one

C29H31N3O3S2 — CID 71078014

IUPAC(2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESCc1cccc(C)c1CS(=O)(=O)c1ccc2c(c1)S/C(=C\c1ccc(N3CCN(C)CC3)cc1)C(=O)N2
InChIInChI=1S/C29H31N3O3S2/c1-20-5-4-6-21(2)25(20)19-37(34,35)24-11-12-26-27(18-24)36-28(29(33)30-26)17-22-7-9-23(10-8-22)32-15-13-31(3)14-16-32/h4-12,17-18H,13-16,19H2,1-3H3,(H,30,33)/b28-17-
InChIKeyQAEDMLMUUVGRBK-QRQIAZFYSA-N
MW533.72 g/mol
LogP5.11
Rot. Bonds5

About (2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one

(2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 71078014) has the molecular formula C29H31N3O3S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is (2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID71078014
Molecular FormulaC29H31N3O3S2
Molecular Weight533.72 g/mol
Exact Mass533.18
IUPAC Name(2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESCc1cccc(C)c1CS(=O)(=O)c1ccc2c(c1)S/C(=C\c1ccc(N3CCN(C)CC3)cc1)C(=O)N2
InChIInChI=1S/C29H31N3O3S2/c1-20-5-4-6-21(2)25(20)19-37(34,35)24-11-12-26-27(18-24)36-28(29(33)30-26)17-22-7-9-23(10-8-22)32-15-13-31(3)14-16-32/h4-12,17-18H,13-16,19H2,1-3H3,(H,30,33)/b28-17-
InChIKeyQAEDMLMUUVGRBK-QRQIAZFYSA-N
XLogP5.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 71078198
(2E)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(4-fluorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71076631
(2E)-2-[(2,4-dimethylphenyl)methylidene]-7-[(2,6-dimethylphenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 71076787
2-[(4-aminophenyl)methylidene]-7-[(2,6-dibromophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 123529453
[4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
CID 123900730
[4-[(Z)-[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
CID 89253067
(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)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074549
7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71078441
[4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 89253101
[4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 123509842

Frequently Asked Questions

What is the IUPAC name of (2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one (CID 71078014) is (2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one is Cc1cccc(C)c1CS(=O)(=O)c1ccc2c(c1)S/C(=C\c1ccc(N3CCN(C)CC3)cc1)C(=O)N2.
What is the InChIKey of (2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is QAEDMLMUUVGRBK-QRQIAZFYSA-N. The full InChI is InChI=1S/C29H31N3O3S2/c1-20-5-4-6-21(2)25(20)19-37(34,35)24-11-12-26-27(18-24)36-28(29(33)30-26)17-22-7-9-23(10-8-22)32-15-13-31(3)14-16-32/h4-12,17-18H,13-16,19H2,1-3H3,(H,30,33)/b28-17-.
What are the key properties of (2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 533.72 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[(2,6-dimethylphenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 71078014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).