N-(1,3-benzodioxol-5-yl)-2-[2-(9-ethylcarbazol-2-yl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide

C29H26N4O4S — CID 3687952

About N-(1,3-benzodioxol-5-yl)-2-[2-(9-ethylcarbazol-2-yl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[2-(9-ethylcarbazol-2-yl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide (PubChem CID 3687952) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[2-(9-ethylcarbazol-2-yl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[2-(9-ethylcarbazol-2-yl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 3687952
• Molecular Formula: C29H26N4O4S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.17
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[2-(9-ethylcarbazol-2-yl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
• SMILES: C=CCN1C(=O)C(CC(=O)Nc2ccc3c(c2)OCO3)S/C1=N\c1ccc2c3ccccc3n(CC)c2c1
• InChI: InChI=1S/C29H26N4O4S/c1-3-13-33-28(35)26(16-27(34)30-19-10-12-24-25(15-19)37-17-36-24)38-29(33)31-18-9-11-21-20-7-5-6-8-22(20)32(4-2)23(21)14-18/h3,5-12,14-15,26H,1,4,13,16-17H2,2H3,(H,30,34)/b31-29-
• InChIKey: KSPMHPMCWQSAFI-YCNYHXFESA-N
• XLogP: 5.69
• TPSA: 85.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(9-ethylcarbazol-2-yl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(9-ethylcarbazol-2-yl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide (CID 3687952) is N-(1,3-benzodioxol-5-yl)-2-[2-(9-ethylcarbazol-2-yl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[2-(9-ethylcarbazol-2-yl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[2-(9-ethylcarbazol-2-yl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide is C=CCN1C(=O)C(CC(=O)Nc2ccc3c(c2)OCO3)S/C1=N\c1ccc2c3ccccc3n(CC)c2c1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[2-(9-ethylcarbazol-2-yl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is KSPMHPMCWQSAFI-YCNYHXFESA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-3-13-33-28(35)26(16-27(34)30-19-10-12-24-25(15-19)37-17-36-24)38-29(33)31-18-9-11-21-20-7-5-6-8-22(20)32(4-2)23(21)14-18/h3,5-12,14-15,26H,1,4,13,16-17H2,2H3,(H,30,34)/b31-29-.

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[2-(9-ethylcarbazol-2-yl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[2-(9-ethylcarbazol-2-yl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 526.62 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[2-(9-ethylcarbazol-2-yl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 3687952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).