3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C22H13N2O6S- — CID 2261539

About 3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 2261539) has the molecular formula C22H13N2O6S- and a molecular weight of 433.42 g/mol. Its IUPAC name is 3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 2261539
• Molecular Formula: C22H13N2O6S-
• Molecular Weight: 433.42 g/mol
• Exact Mass: 433.05
• IUPAC Name: 3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: [H]/N=C1\S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H14N2O6S/c23-22-24(14-4-6-17-18(9-14)29-11-28-17)20(25)19(31-22)10-15-5-7-16(30-15)12-2-1-3-13(8-12)21(26)27/h1-10,23H,11H2,(H,26,27)/p-1/b19-10-,23-22-
• InChIKey: ARXKWYLPICNGDP-DKMBIBFRSA-M
• XLogP: 3.09
• TPSA: 115.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.42
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of 3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 2261539) is 3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for 3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for 3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is [H]/N=C1\S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N1c1ccc2c(c1)OCO2.

What is the InChIKey of 3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is ARXKWYLPICNGDP-DKMBIBFRSA-M. The full InChI is InChI=1S/C22H14N2O6S/c23-22-24(14-4-6-17-18(9-14)29-11-28-17)20(25)19(31-22)10-15-5-7-16(30-15)12-2-1-3-13(8-12)21(26)27/h1-10,23H,11H2,(H,26,27)/p-1/b19-10-,23-22-.

What are the key properties of 3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 433.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 2261539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).