N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

C21H24N4O3S3 — CID 6203524

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 6203524) has the molecular formula C21H24N4O3S3 and a molecular weight of 476.65 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 6203524
• Molecular Formula: C21H24N4O3S3
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.10
• IUPAC Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• SMILES: CCc1nnc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)s1
• InChI: InChI=1S/C21H24N4O3S3/c1-3-18-23-24-20(31-18)22-17(26)7-5-4-6-12-25-19(27)16(30-21(25)29)13-14-8-10-15(28-2)11-9-14/h8-11,13H,3-7,12H2,1-2H3,(H,22,24,26)/b16-13-
• InChIKey: YWADKCMYCFVVPS-SSZFMOIBSA-N
• XLogP: 4.51
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	4.51
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': '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-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 6203524) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is CCc1nnc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)s1.

What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The InChIKey is YWADKCMYCFVVPS-SSZFMOIBSA-N. The full InChI is InChI=1S/C21H24N4O3S3/c1-3-18-23-24-20(31-18)22-17(26)7-5-4-6-12-25-19(27)16(30-21(25)29)13-14-8-10-15(28-2)11-9-14/h8-11,13H,3-7,12H2,1-2H3,(H,22,24,26)/b16-13-.

What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 476.65 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 6203524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).