2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide

C28H29N3O4S — CID 5060945

About 2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide

2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (PubChem CID 5060945) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
• PubChem CID: 5060945
• Molecular Formula: C28H29N3O4S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.19
• IUPAC Name: 2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(CN2C(=O)CC(C(=O)NCCc3ccccc3)S/C2=N\c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C28H29N3O4S/c1-34-23-12-8-21(9-13-23)19-31-26(32)18-25(27(33)29-17-16-20-6-4-3-5-7-20)36-28(31)30-22-10-14-24(35-2)15-11-22/h3-15,25H,16-19H2,1-2H3,(H,29,33)/b30-28-
• InChIKey: OFXGKBADQCJVPB-HYOGKJQXSA-N
• XLogP: 4.58
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?

The IUPAC name of 2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (CID 5060945) is 2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is COc1ccc(CN2C(=O)CC(C(=O)NCCc3ccccc3)S/C2=N\c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?

The InChIKey is OFXGKBADQCJVPB-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-34-23-12-8-21(9-13-23)19-31-26(32)18-25(27(33)29-17-16-20-6-4-3-5-7-20)36-28(31)30-22-10-14-24(35-2)15-11-22/h3-15,25H,16-19H2,1-2H3,(H,29,33)/b30-28-.

What are the key properties of 2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?

2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 503.62 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 5060945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).