N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-carbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide

C21H18N2O6S — CID 42745075

About N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-carbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-carbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide (PubChem CID 42745075) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-carbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-carbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide
• PubChem CID: 42745075
• Molecular Formula: C21H18N2O6S
• Molecular Weight: 426.45 g/mol
• Exact Mass: 426.09
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-carbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)C1CSC(c2ccoc2)N1C(=O)c1ccco1
• InChI: InChI=1S/C21H18N2O6S/c24-19(22-9-13-3-4-16-18(8-13)29-12-28-16)15-11-30-21(14-5-7-26-10-14)23(15)20(25)17-2-1-6-27-17/h1-8,10,15,21H,9,11-12H2,(H,22,24)
• InChIKey: QAHPUFGUXXIKFK-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 94.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.45
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-carbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-carbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide (CID 42745075) is N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-carbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-carbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-carbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CSC(c2ccoc2)N1C(=O)c1ccco1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-carbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide?

The InChIKey is QAHPUFGUXXIKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c24-19(22-9-13-3-4-16-18(8-13)29-12-28-16)15-11-30-21(14-5-7-26-10-14)23(15)20(25)17-2-1-6-27-17/h1-8,10,15,21H,9,11-12H2,(H,22,24).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-carbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-carbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 3.17, 5 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-ylmethyl)-3-(furan-2-carbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 42745075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).