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

C28H27N3O5S — CID 25305924

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

(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 25305924) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 25305924
• Molecular Formula: C28H27N3O5S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.17
• IUPAC Name: (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C)cc3C)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C28H27N3O5S/c1-17-4-10-22(18(2)12-17)30-27(33)25-14-26(32)31(15-19-5-11-23-24(13-19)36-16-35-23)28(37-25)29-20-6-8-21(34-3)9-7-20/h4-13,25H,14-16H2,1-3H3,(H,30,33)/b29-28-/t25-/m0/s1
• InChIKey: HKKDHEFOFWRKJL-WEBDSESRSA-N
• XLogP: 5.20
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 25305924) is (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C)cc3C)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1.

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

The InChIKey is HKKDHEFOFWRKJL-WEBDSESRSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-17-4-10-22(18(2)12-17)30-27(33)25-14-26(32)31(15-19-5-11-23-24(13-19)36-16-35-23)28(37-25)29-20-6-8-21(34-3)9-7-20/h4-13,25H,14-16H2,1-3H3,(H,30,33)/b29-28-/t25-/m0/s1.

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

(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 25305924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).