N-(6-methyl-1,3-benzothiazol-2-yl)-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide

C20H17N3O2S4 — CID 18854114

About N-(6-methyl-1,3-benzothiazol-2-yl)-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide

N-(6-methyl-1,3-benzothiazol-2-yl)-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (PubChem CID 18854114) has the molecular formula C20H17N3O2S4 and a molecular weight of 459.64 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 18854114
• Molecular Formula: C20H17N3O2S4
• Molecular Weight: 459.64 g/mol
• Exact Mass: 459.02
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
• SMILES: Cc1ccc2nc(NC(=O)CCCN3C(=O)/C(=C/c4cccs4)SC3=S)sc2c1
• InChI: InChI=1S/C20H17N3O2S4/c1-12-6-7-14-15(10-12)28-19(21-14)22-17(24)5-2-8-23-18(25)16(29-20(23)26)11-13-4-3-9-27-13/h3-4,6-7,9-11H,2,5,8H2,1H3,(H,21,22,24)/b16-11-
• InChIKey: JGILEXSSOAETER-WJDWOHSUSA-N
• XLogP: 5.29
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.64
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (CID 18854114) is N-(6-methyl-1,3-benzothiazol-2-yl)-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.

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

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is Cc1ccc2nc(NC(=O)CCCN3C(=O)/C(=C/c4cccs4)SC3=S)sc2c1.

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

The InChIKey is JGILEXSSOAETER-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H17N3O2S4/c1-12-6-7-14-15(10-12)28-19(21-14)22-17(24)5-2-8-23-18(25)16(29-20(23)26)11-13-4-3-9-27-13/h3-4,6-7,9-11H,2,5,8H2,1H3,(H,21,22,24)/b16-11-.

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

N-(6-methyl-1,3-benzothiazol-2-yl)-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 459.64 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 18854114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).