N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

C24H18N4O6S — CID 38355384

About N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (PubChem CID 38355384) has the molecular formula C24H18N4O6S and a molecular weight of 490.50 g/mol. Its IUPAC name is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
• PubChem CID: 38355384
• Molecular Formula: C24H18N4O6S
• Molecular Weight: 490.50 g/mol
• Exact Mass: 490.09
• IUPAC Name: N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
• SMILES: Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C24H18N4O6S/c1-14-20(16(12-25)23(34-14)27-7-2-3-8-27)21(29)26-6-9-28-22(30)19(35-24(28)31)11-15-4-5-17-18(10-15)33-13-32-17/h2-5,7-8,10-11H,6,9,13H2,1H3,(H,26,29)/b19-11-
• InChIKey: INSLRQKQTYHYGG-ODLFYWEKSA-N
• XLogP: 3.45
• TPSA: 126.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.50
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?

The IUPAC name of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (CID 38355384) is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.

What is the SMILES notation for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?

The canonical SMILES for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?

The InChIKey is INSLRQKQTYHYGG-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H18N4O6S/c1-14-20(16(12-25)23(34-14)27-7-2-3-8-27)21(29)26-6-9-28-22(30)19(35-24(28)31)11-15-4-5-17-18(10-15)33-13-32-17/h2-5,7-8,10-11H,6,9,13H2,1H3,(H,26,29)/b19-11-.

What are the key properties of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide has a molecular weight of 490.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is sourced from PubChem (CID 38355384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).