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

C29H27Cl2N3O4S3 — CID 18807996

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

2-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 18807996) has the molecular formula C29H27Cl2N3O4S3 and a molecular weight of 648.66 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 18807996
• Molecular Formula: C29H27Cl2N3O4S3
• Molecular Weight: 648.66 g/mol
• Exact Mass: 647.05
• IUPAC Name: 2-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3ncc(Cc4cccc(Cl)c4Cl)s3)C2=O)ccc1OC1CCCCC1
• InChI: InChI=1S/C29H27Cl2N3O4S3/c1-37-23-12-17(10-11-22(23)38-19-7-3-2-4-8-19)13-24-27(36)34(29(39)41-24)16-25(35)33-28-32-15-20(40-28)14-18-6-5-9-21(30)26(18)31/h5-6,9-13,15,19H,2-4,7-8,14,16H2,1H3,(H,32,33,35)/b24-13-
• InChIKey: UOHUIAVEADVNDE-CFRMEGHHSA-N
• XLogP: 7.60
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.66
LogP ≤ 5	7.60
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 2-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 18807996) is 2-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3ncc(Cc4cccc(Cl)c4Cl)s3)C2=O)ccc1OC1CCCCC1.

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

The InChIKey is UOHUIAVEADVNDE-CFRMEGHHSA-N. The full InChI is InChI=1S/C29H27Cl2N3O4S3/c1-37-23-12-17(10-11-22(23)38-19-7-3-2-4-8-19)13-24-27(36)34(29(39)41-24)16-25(35)33-28-32-15-20(40-28)14-18-6-5-9-21(30)26(18)31/h5-6,9-13,15,19H,2-4,7-8,14,16H2,1H3,(H,32,33,35)/b24-13-.

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

2-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 648.66 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 18807996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).