3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

C23H26N4O4S3 — CID 18808151

About 3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 18808151) has the molecular formula C23H26N4O4S3 and a molecular weight of 518.69 g/mol. Its IUPAC name is 3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
• PubChem CID: 18808151
• Molecular Formula: C23H26N4O4S3
• Molecular Weight: 518.69 g/mol
• Exact Mass: 518.11
• IUPAC Name: 3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
• SMILES: COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3nnc(C)s3)C2=O)ccc1OC1CCCCC1
• InChI: InChI=1S/C23H26N4O4S3/c1-14-25-26-22(33-14)24-20(28)10-11-27-21(29)19(34-23(27)32)13-15-8-9-17(18(12-15)30-2)31-16-6-4-3-5-7-16/h8-9,12-13,16H,3-7,10-11H2,1-2H3,(H,24,26,28)/b19-13-
• InChIKey: BPZJHQPVSPEQMU-UYRXBGFRSA-N
• XLogP: 4.80
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.69
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?

The IUPAC name of 3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (CID 18808151) is 3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.

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

The canonical SMILES for 3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3nnc(C)s3)C2=O)ccc1OC1CCCCC1.

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

The InChIKey is BPZJHQPVSPEQMU-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H26N4O4S3/c1-14-25-26-22(33-14)24-20(28)10-11-27-21(29)19(34-23(27)32)13-15-8-9-17(18(12-15)30-2)31-16-6-4-3-5-7-16/h8-9,12-13,16H,3-7,10-11H2,1-2H3,(H,24,26,28)/b19-13-.

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

3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 518.69 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 18808151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).