N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide

C18H24N2O2S3 — CID 5006718

About N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide

N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 5006718) has the molecular formula C18H24N2O2S3 and a molecular weight of 396.60 g/mol. Its IUPAC name is N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 5006718
• Molecular Formula: C18H24N2O2S3
• Molecular Weight: 396.60 g/mol
• Exact Mass: 396.10
• IUPAC Name: N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
• SMILES: CCCCNC(=O)CCCCCN1C(=O)C(=Cc2cccs2)SC1=S
• InChI: InChI=1S/C18H24N2O2S3/c1-2-3-10-19-16(21)9-5-4-6-11-20-17(22)15(25-18(20)23)13-14-8-7-12-24-14/h7-8,12-13H,2-6,9-11H2,1H3,(H,19,21)
• InChIKey: MZZMSMYWDHWDMA-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.60
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide (CID 5006718) is N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide.

What is the SMILES notation for N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide?

The canonical SMILES for N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide is CCCCNC(=O)CCCCCN1C(=O)C(=Cc2cccs2)SC1=S.

What is the InChIKey of N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide?

The InChIKey is MZZMSMYWDHWDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S3/c1-2-3-10-19-16(21)9-5-4-6-11-20-17(22)15(25-18(20)23)13-14-8-7-12-24-14/h7-8,12-13H,2-6,9-11H2,1H3,(H,19,21).

What are the key properties of N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide?

N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 396.60 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 5006718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).