3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C27H25N3O6S — CID 4155390

About 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4155390) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 4155390
• Molecular Formula: C27H25N3O6S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.15
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(/N=C2\SC(C(=O)Nc3cccc(OC)c3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C27H25N3O6S/c1-33-20-9-7-18(8-10-20)29-27-30(15-17-6-11-22-23(12-17)36-16-35-22)25(31)14-24(37-27)26(32)28-19-4-3-5-21(13-19)34-2/h3-13,24H,14-16H2,1-2H3,(H,28,32)/b29-27-
• InChIKey: ZZVBUOGNRIEPCI-OHYPFYFLSA-N
• XLogP: 4.59
• TPSA: 98.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 4155390) is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(/N=C2\SC(C(=O)Nc3cccc(OC)c3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?

The InChIKey is ZZVBUOGNRIEPCI-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H25N3O6S/c1-33-20-9-7-18(8-10-20)29-27-30(15-17-6-11-22-23(12-17)36-16-35-22)25(31)14-24(37-27)26(32)28-19-4-3-5-21(13-19)34-2/h3-13,24H,14-16H2,1-2H3,(H,28,32)/b29-27-.

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?

3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4155390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).