4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C17H17NO3S2 — CID 72654898

About 4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72654898) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 72654898
• Molecular Formula: C17H17NO3S2
• Molecular Weight: 347.46 g/mol
• Exact Mass: 347.06
• IUPAC Name: 4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C(=Cc2ccc3c(c2)CCC3)SC1=S
• InChI: InChI=1S/C17H17NO3S2/c19-15(20)5-2-8-18-16(21)14(23-17(18)22)10-11-6-7-12-3-1-4-13(12)9-11/h6-7,9-10H,1-5,8H2,(H,19,20)
• InChIKey: MSCCNKAXESIULY-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.46
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72654898) is 4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2ccc3c(c2)CCC3)SC1=S.

What is the InChIKey of 4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is MSCCNKAXESIULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S2/c19-15(20)5-2-8-18-16(21)14(23-17(18)22)10-11-6-7-12-3-1-4-13(12)9-11/h6-7,9-10H,1-5,8H2,(H,19,20).

What are the key properties of 4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 347.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72654898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).