3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate

C18H12N3O4S2- — CID 2405659

About 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate

3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate (PubChem CID 2405659) has the molecular formula C18H12N3O4S2- and a molecular weight of 398.45 g/mol. Its IUPAC name is 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate.

Molecular Properties

• Compound Name: 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate
• PubChem CID: 2405659
• Molecular Formula: C18H12N3O4S2-
• Molecular Weight: 398.45 g/mol
• Exact Mass: 398.03
• IUPAC Name: 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate
• SMILES: O=C([O-])CCn1cc(/C=C2\SC(=S)NC2=O)c(-c2cc3ccccc3o2)n1
• InChI: InChI=1S/C18H13N3O4S2/c22-15(23)5-6-21-9-11(8-14-17(24)19-18(26)27-14)16(20-21)13-7-10-3-1-2-4-12(10)25-13/h1-4,7-9H,5-6H2,(H,22,23)(H,19,24,26)/p-1/b14-8-
• InChIKey: KSKLRICEYNPTDT-ZSOIEALJSA-M
• XLogP: 1.93
• TPSA: 100.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.45
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate?

The IUPAC name of 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate (CID 2405659) is 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate.

What is the SMILES notation for 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate?

The canonical SMILES for 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate is O=C([O-])CCn1cc(/C=C2\SC(=S)NC2=O)c(-c2cc3ccccc3o2)n1.

What is the InChIKey of 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate?

The InChIKey is KSKLRICEYNPTDT-ZSOIEALJSA-M. The full InChI is InChI=1S/C18H13N3O4S2/c22-15(23)5-6-21-9-11(8-14-17(24)19-18(26)27-14)16(20-21)13-7-10-3-1-2-4-12(10)25-13/h1-4,7-9H,5-6H2,(H,22,23)(H,19,24,26)/p-1/b14-8-.

What are the key properties of 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate?

3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate has a molecular weight of 398.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 2405659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).