N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

C31H23ClN2O4S — CID 3566891

About N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (PubChem CID 3566891) has the molecular formula C31H23ClN2O4S and a molecular weight of 555.06 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• PubChem CID: 3566891
• Molecular Formula: C31H23ClN2O4S
• Molecular Weight: 555.06 g/mol
• Exact Mass: 554.11
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)c1ccc(C=C2Sc3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C31H23ClN2O4S/c32-24-5-3-4-22(14-24)18-34-25-6-1-2-7-28(25)39-29(31(34)36)16-20-8-11-23(12-9-20)30(35)33-17-21-10-13-26-27(15-21)38-19-37-26/h1-16H,17-19H2,(H,33,35)
• InChIKey: QDSKFQUHNMAHJG-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.06
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (CID 3566891) is N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(C=C2Sc3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The InChIKey is QDSKFQUHNMAHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN2O4S/c32-24-5-3-4-22(14-24)18-34-25-6-1-2-7-28(25)39-29(31(34)36)16-20-8-11-23(12-9-20)30(35)33-17-21-10-13-26-27(15-21)38-19-37-26/h1-16H,17-19H2,(H,33,35).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide has a molecular weight of 555.06 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 3566891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).