(2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide

C30H31ClN4O2S — CID 46250326

IUPAC(2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1cccc(/C=C2\Sc3ccc(C(=O)NCCN4CCN(c5cccc(Cl)c5)CC4)cc3N(C)C2=O)c1
InChIInChI=1S/C30H31ClN4O2S/c1-21-5-3-6-22(17-21)18-28-30(37)33(2)26-19-23(9-10-27(26)38-28)29(36)32-11-12-34-13-15-35(16-14-34)25-8-4-7-24(31)20-25/h3-10,17-20H,11-16H2,1-2H3,(H,32,36)/b28-18-
InChIKeyQCORWWMEVJXYCO-VEILYXNESA-N
MW547.12 g/mol
LogP5.31
Rot. Bonds6

About (2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide

(2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46250326) has the molecular formula C30H31ClN4O2S and a molecular weight of 547.12 g/mol. Its IUPAC name is (2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID46250326
Molecular FormulaC30H31ClN4O2S
Molecular Weight547.12 g/mol
Exact Mass546.19
IUPAC Name(2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1cccc(/C=C2\Sc3ccc(C(=O)NCCN4CCN(c5cccc(Cl)c5)CC4)cc3N(C)C2=O)c1
InChIInChI=1S/C30H31ClN4O2S/c1-21-5-3-6-22(17-21)18-28-30(37)33(2)26-19-23(9-10-27(26)38-28)29(36)32-11-12-34-13-15-35(16-14-34)25-8-4-7-24(31)20-25/h3-10,17-20H,11-16H2,1-2H3,(H,32,36)/b28-18-
InChIKeyQCORWWMEVJXYCO-VEILYXNESA-N
XLogP5.31
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.12
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250110
(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250207
(2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250310
(2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657103
(2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657102
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5047171
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46249997
(2Z)-6-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentanoyl]-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
CID 58538887
(2Z)-6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-[(3-chlorophenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one
CID 46250177
(2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
CID 46250285
(2E)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6257320
2-[(3-chlorophenyl)methylidene]-4-methyl-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621704

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46250326) is (2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1cccc(/C=C2\Sc3ccc(C(=O)NCCN4CCN(c5cccc(Cl)c5)CC4)cc3N(C)C2=O)c1.
What is the InChIKey of (2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is QCORWWMEVJXYCO-VEILYXNESA-N. The full InChI is InChI=1S/C30H31ClN4O2S/c1-21-5-3-6-22(17-21)18-28-30(37)33(2)26-19-23(9-10-27(26)38-28)29(36)32-11-12-34-13-15-35(16-14-34)25-8-4-7-24(31)20-25/h3-10,17-20H,11-16H2,1-2H3,(H,32,36)/b28-18-.
What are the key properties of (2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?
(2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 547.12 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46250326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).