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

C27H26N4O2S — CID 24793565

IUPAC(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,4-benzothiazin-3-one
SMILESCc1ccccc1/C=C1\Sc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2N(C)C1=O
InChIInChI=1S/C27H26N4O2S/c1-19-7-3-4-8-20(19)18-24-27(33)29(2)22-17-21(10-11-23(22)34-24)26(32)31-15-13-30(14-16-31)25-9-5-6-12-28-25/h3-12,17-18H,13-16H2,1-2H3/b24-18-
InChIKeyCEKKTPSGEJKGNH-MOHJPFBDSA-N
MW470.60 g/mol
LogP4.46
Rot. Bonds3

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

(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,4-benzothiazin-3-one (PubChem CID 24793565) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is (2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,4-benzothiazin-3-one
PubChem CID24793565
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Name(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,4-benzothiazin-3-one
SMILESCc1ccccc1/C=C1\Sc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2N(C)C1=O
InChIInChI=1S/C27H26N4O2S/c1-19-7-3-4-8-20(19)18-24-27(33)29(2)22-17-21(10-11-23(22)34-24)26(32)31-15-13-30(14-16-31)25-9-5-6-12-28-25/h3-12,17-18H,13-16H2,1-2H3/b24-18-
InChIKeyCEKKTPSGEJKGNH-MOHJPFBDSA-N
XLogP4.46
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-4-methyl-2-[(2-methylphenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,4-benzothiazin-3-one (CID 24793565) is (2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,4-benzothiazin-3-one is Cc1ccccc1/C=C1\Sc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2N(C)C1=O.
What is the InChIKey of (2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,4-benzothiazin-3-one?
The InChIKey is CEKKTPSGEJKGNH-MOHJPFBDSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-19-7-3-4-8-20(19)18-24-27(33)29(2)22-17-21(10-11-23(22)34-24)26(32)31-15-13-30(14-16-31)25-9-5-6-12-28-25/h3-12,17-18H,13-16H2,1-2H3/b24-18-.
What are the key properties of (2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,4-benzothiazin-3-one?
(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,4-benzothiazin-3-one has a molecular weight of 470.60 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 24793565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).