2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide

C29H29N3O6S — CID 2393099

About 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide

2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 2393099) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 2393099
• Molecular Formula: C29H29N3O6S
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.18
• IUPAC Name: 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N\c3cc(C)ccc3C)N(Cc3ccc4c(c3)OCO4)C2=O)c1
• InChI: InChI=1S/C29H29N3O6S/c1-17-5-6-18(2)21(11-17)31-29-32(15-19-7-9-24-25(12-19)38-16-37-24)28(34)26(39-29)14-27(33)30-22-13-20(35-3)8-10-23(22)36-4/h5-13,26H,14-16H2,1-4H3,(H,30,33)/b31-29-/t26-/m0/s1
• InChIKey: HXQZAHKQQIWCBW-NFMXCSJRSA-N
• XLogP: 5.21
• TPSA: 98.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	5.21
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 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide (CID 2393099) is 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide.

What is the SMILES notation for 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide?

The canonical SMILES for 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N\c3cc(C)ccc3C)N(Cc3ccc4c(c3)OCO4)C2=O)c1.

What is the InChIKey of 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide?

The InChIKey is HXQZAHKQQIWCBW-NFMXCSJRSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-17-5-6-18(2)21(11-17)31-29-32(15-19-7-9-24-25(12-19)38-16-37-24)28(34)26(39-29)14-27(33)30-22-13-20(35-3)8-10-23(22)36-4/h5-13,26H,14-16H2,1-4H3,(H,30,33)/b31-29-/t26-/m0/s1.

What are the key properties of 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide?

2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 547.63 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 2393099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).