N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide

C18H17N3O5S3 — CID 6204370

About N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide

N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide (PubChem CID 6204370) has the molecular formula C18H17N3O5S3 and a molecular weight of 451.55 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide.

Molecular Properties

• Compound Name: N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide
• PubChem CID: 6204370
• Molecular Formula: C18H17N3O5S3
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.03
• IUPAC Name: N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide
• SMILES: O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)NNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H17N3O5S3/c22-16(19-20-29(24,25)14-7-2-1-3-8-14)9-4-10-21-17(23)15(28-18(21)27)12-13-6-5-11-26-13/h1-3,5-8,11-12,20H,4,9-10H2,(H,19,22)/b15-12+
• InChIKey: PSBOOYZHPWYWBL-NTCAYCPXSA-N
• XLogP: 2.27
• TPSA: 108.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide?

The IUPAC name of N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide (CID 6204370) is N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide.

What is the SMILES notation for N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide?

The canonical SMILES for N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide is O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)NNS(=O)(=O)c1ccccc1.

What is the InChIKey of N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide?

The InChIKey is PSBOOYZHPWYWBL-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H17N3O5S3/c22-16(19-20-29(24,25)14-7-2-1-3-8-14)9-4-10-21-17(23)15(28-18(21)27)12-13-6-5-11-26-13/h1-3,5-8,11-12,20H,4,9-10H2,(H,19,22)/b15-12+.

What are the key properties of N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide?

N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide has a molecular weight of 451.55 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide is sourced from PubChem (CID 6204370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).