N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide

C16H16N4O2S4 — CID 6204128

About N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (PubChem CID 6204128) has the molecular formula C16H16N4O2S4 and a molecular weight of 424.60 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 6204128
• Molecular Formula: C16H16N4O2S4
• Molecular Weight: 424.60 g/mol
• Exact Mass: 424.02
• IUPAC Name: N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
• SMILES: CC(C)Cc1nnc(NC(=O)CN2C(=O)/C(=C\c3cccs3)SC2=S)s1
• InChI: InChI=1S/C16H16N4O2S4/c1-9(2)6-13-18-19-15(26-13)17-12(21)8-20-14(22)11(25-16(20)23)7-10-4-3-5-24-10/h3-5,7,9H,6,8H2,1-2H3,(H,17,19,21)/b11-7+
• InChIKey: VRXHFBLITOFFSZ-YRNVUSSQSA-N
• XLogP: 3.64
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.60
LogP ≤ 5	3.64
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 N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (CID 6204128) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is CC(C)Cc1nnc(NC(=O)CN2C(=O)/C(=C\c3cccs3)SC2=S)s1.

What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is VRXHFBLITOFFSZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H16N4O2S4/c1-9(2)6-13-18-19-15(26-13)17-12(21)8-20-14(22)11(25-16(20)23)7-10-4-3-5-24-10/h3-5,7,9H,6,8H2,1-2H3,(H,17,19,21)/b11-7+.

What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 424.60 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 6204128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).