(2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C34H41N3O2S — CID 46374402

About (2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

(2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46374402) has the molecular formula C34H41N3O2S and a molecular weight of 555.79 g/mol. Its IUPAC name is (2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 46374402
• Molecular Formula: C34H41N3O2S
• Molecular Weight: 555.79 g/mol
• Exact Mass: 555.29
• IUPAC Name: (2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: CCCCN(CCCC)CCNC(=O)c1ccc2c(c1)N(Cc1cccc(C)c1)C(=O)/C(=C/c1ccccc1)S2
• InChI: InChI=1S/C34H41N3O2S/c1-4-6-19-36(20-7-5-2)21-18-35-33(38)29-16-17-31-30(24-29)37(25-28-15-11-12-26(3)22-28)34(39)32(40-31)23-27-13-9-8-10-14-27/h8-17,22-24H,4-7,18-21,25H2,1-3H3,(H,35,38)/b32-23-
• InChIKey: MDSMCQWVLLPRIT-SJIPCVTESA-N
• XLogP: 7.31
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.79
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46374402) is (2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is CCCCN(CCCC)CCNC(=O)c1ccc2c(c1)N(Cc1cccc(C)c1)C(=O)/C(=C/c1ccccc1)S2.

What is the InChIKey of (2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is MDSMCQWVLLPRIT-SJIPCVTESA-N. The full InChI is InChI=1S/C34H41N3O2S/c1-4-6-19-36(20-7-5-2)21-18-35-33(38)29-16-17-31-30(24-29)37(25-28-15-11-12-26(3)22-28)34(39)32(40-31)23-27-13-9-8-10-14-27/h8-17,22-24H,4-7,18-21,25H2,1-3H3,(H,35,38)/b32-23-.

What are the key properties of (2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

(2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 555.79 g/mol, XLogP of 7.31, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46374402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).