methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-2-carboxylate

C31H35N3O4S — CID 139757016

About methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-2-carboxylate

methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-2-carboxylate (PubChem CID 139757016) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-2-carboxylate
• PubChem CID: 139757016
• Molecular Formula: C31H35N3O4S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.23
• IUPAC Name: methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-2-carboxylate
• SMILES: COC(=O)C1(Cc2cccc(C)c2)Sc2ccccc2N(CCN2CCN(c3ccccc3OC)CC2)C1=O
• InChI: InChI=1S/C31H35N3O4S/c1-23-9-8-10-24(21-23)22-31(30(36)38-3)29(35)34(26-12-5-7-14-28(26)39-31)20-17-32-15-18-33(19-16-32)25-11-4-6-13-27(25)37-2/h4-14,21H,15-20,22H2,1-3H3
• InChIKey: AKWJHJGVGBEXSS-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 62.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-2-carboxylate?

The IUPAC name of methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-2-carboxylate (CID 139757016) is methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-2-carboxylate.

What is the SMILES notation for methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-2-carboxylate?

The canonical SMILES for methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-2-carboxylate is COC(=O)C1(Cc2cccc(C)c2)Sc2ccccc2N(CCN2CCN(c3ccccc3OC)CC2)C1=O.

What is the InChIKey of methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-2-carboxylate?

The InChIKey is AKWJHJGVGBEXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4S/c1-23-9-8-10-24(21-23)22-31(30(36)38-3)29(35)34(26-12-5-7-14-28(26)39-31)20-17-32-15-18-33(19-16-32)25-11-4-6-13-27(25)37-2/h4-14,21H,15-20,22H2,1-3H3.

What are the key properties of methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-2-carboxylate?

methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-2-carboxylate has a molecular weight of 545.71 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 139757016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).