(2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one

C29H29N3O2S — CID 46250285

IUPAC(2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
SMILESCc1cccc(/C=C2\Sc3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3N(C)C2=O)c1
InChIInChI=1S/C29H29N3O2S/c1-21-7-6-10-23(17-21)18-27-29(34)30(2)25-19-24(11-12-26(25)35-27)28(33)32-15-13-31(14-16-32)20-22-8-4-3-5-9-22/h3-12,17-19H,13-16,20H2,1-2H3/b27-18-
InChIKeyIYZNTTBCWJTXNQ-IMRQLAEWSA-N
MW483.64 g/mol
LogP5.06
Rot. Bonds4

About (2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one

(2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one (PubChem CID 46250285) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is (2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
PubChem CID46250285
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC Name(2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
SMILESCc1cccc(/C=C2\Sc3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3N(C)C2=O)c1
InChIInChI=1S/C29H29N3O2S/c1-21-7-6-10-23(17-21)18-27-29(34)30(2)25-19-24(11-12-26(25)35-27)28(33)32-15-13-31(14-16-32)20-22-8-4-3-5-9-22/h3-12,17-19H,13-16,20H2,1-2H3/b27-18-
InChIKeyIYZNTTBCWJTXNQ-IMRQLAEWSA-N
XLogP5.06
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one (CID 46250285) is (2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one is Cc1cccc(/C=C2\Sc3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3N(C)C2=O)c1.
What is the InChIKey of (2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one?
The InChIKey is IYZNTTBCWJTXNQ-IMRQLAEWSA-N. The full InChI is InChI=1S/C29H29N3O2S/c1-21-7-6-10-23(17-21)18-27-29(34)30(2)25-19-24(11-12-26(25)35-27)28(33)32-15-13-31(14-16-32)20-22-8-4-3-5-9-22/h3-12,17-19H,13-16,20H2,1-2H3/b27-18-.
What are the key properties of (2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one?
(2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one has a molecular weight of 483.64 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 46250285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).