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

C28H27N3O6S — CID 98142400

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

(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 98142400) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is (6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 98142400
• Molecular Formula: C28H27N3O6S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.16
• IUPAC Name: (6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C28H27N3O6S/c1-3-35-22-11-7-20(8-12-22)30-28-31(16-18-4-13-23-24(14-18)37-17-36-23)26(32)15-25(38-28)27(33)29-19-5-9-21(34-2)10-6-19/h4-14,25H,3,15-17H2,1-2H3,(H,29,33)/b30-28-/t25-/m0/s1
• InChIKey: LNXLCDBQLYRFSL-OJEZVBBGSA-N
• XLogP: 4.98
• TPSA: 98.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	4.98
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 (6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 98142400) is (6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for (6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1.

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

The InChIKey is LNXLCDBQLYRFSL-OJEZVBBGSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-3-35-22-11-7-20(8-12-22)30-28-31(16-18-4-13-23-24(14-18)37-17-36-23)26(32)15-25(38-28)27(33)29-19-5-9-21(34-2)10-6-19/h4-14,25H,3,15-17H2,1-2H3,(H,29,33)/b30-28-/t25-/m0/s1.

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

(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 98142400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).