(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one

C32H34N2O2S — CID 46258827

IUPAC(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESCc1ccc(C)c(CN2C(=O)/C(=C/c3ccc(C(=O)N4CC(C)CC(C)C4)cc3)Sc3ccccc32)c1
InChIInChI=1S/C32H34N2O2S/c1-21-9-10-24(4)27(16-21)20-34-28-7-5-6-8-29(28)37-30(32(34)36)17-25-11-13-26(14-12-25)31(35)33-18-22(2)15-23(3)19-33/h5-14,16-17,22-23H,15,18-20H2,1-4H3/b30-17-
InChIKeyCXFSTEOOSVVZQQ-LQNQUEJISA-N
MW510.70 g/mol
LogP7.10
Rot. Bonds4

About (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one

(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one (PubChem CID 46258827) has the molecular formula C32H34N2O2S and a molecular weight of 510.70 g/mol. Its IUPAC name is (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
PubChem CID46258827
Molecular FormulaC32H34N2O2S
Molecular Weight510.70 g/mol
Exact Mass510.23
IUPAC Name(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESCc1ccc(C)c(CN2C(=O)/C(=C/c3ccc(C(=O)N4CC(C)CC(C)C4)cc3)Sc3ccccc32)c1
InChIInChI=1S/C32H34N2O2S/c1-21-9-10-24(4)27(16-21)20-34-28-7-5-6-8-29(28)37-30(32(34)36)17-25-11-13-26(14-12-25)31(35)33-18-22(2)15-23(3)19-33/h5-14,16-17,22-23H,15,18-20H2,1-4H3/b30-17-
InChIKeyCXFSTEOOSVVZQQ-LQNQUEJISA-N
XLogP7.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46259232
(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46258840
(2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374285
4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 92666996
4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]benzamide
CID 98218370
4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070489
4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070495
(2E)-2-[[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374362
4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(furan-2-ylmethyl)benzamide
CID 46258788
(2E)-2-[[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374226
(2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46373971
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(Z)-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 98218333

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one (CID 46258827) is (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one is Cc1ccc(C)c(CN2C(=O)/C(=C/c3ccc(C(=O)N4CC(C)CC(C)C4)cc3)Sc3ccccc32)c1.
What is the InChIKey of (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The InChIKey is CXFSTEOOSVVZQQ-LQNQUEJISA-N. The full InChI is InChI=1S/C32H34N2O2S/c1-21-9-10-24(4)27(16-21)20-34-28-7-5-6-8-29(28)37-30(32(34)36)17-25-11-13-26(14-12-25)31(35)33-18-22(2)15-23(3)19-33/h5-14,16-17,22-23H,15,18-20H2,1-4H3/b30-17-.
What are the key properties of (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one has a molecular weight of 510.70 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 46258827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).