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

C25H25ClN2O5S3 — CID 45128805

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

N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 45128805) has the molecular formula C25H25ClN2O5S3 and a molecular weight of 565.14 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 45128805
• Molecular Formula: C25H25ClN2O5S3
• Molecular Weight: 565.14 g/mol
• Exact Mass: 564.06
• IUPAC Name: N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCC(=O)N(Cc3ccc(Cl)cc3)C3CCS(=O)(=O)C3)C2=O)cc1
• InChI: InChI=1S/C25H25ClN2O5S3/c1-33-21-8-4-17(5-9-21)14-22-24(30)27(25(34)35-22)12-10-23(29)28(20-11-13-36(31,32)16-20)15-18-2-6-19(26)7-3-18/h2-9,14,20H,10-13,15-16H2,1H3/b22-14-
• InChIKey: XQJHKYRIELVDEX-HMAPJEAMSA-N
• XLogP: 4.16
• TPSA: 83.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.14
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
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-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 45128805) is N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

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

The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is COc1ccc(/C=C2\SC(=S)N(CCC(=O)N(Cc3ccc(Cl)cc3)C3CCS(=O)(=O)C3)C2=O)cc1.

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

The InChIKey is XQJHKYRIELVDEX-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H25ClN2O5S3/c1-33-21-8-4-17(5-9-21)14-22-24(30)27(25(34)35-22)12-10-23(29)28(20-11-13-36(31,32)16-20)15-18-2-6-19(26)7-3-18/h2-9,14,20H,10-13,15-16H2,1H3/b22-14-.

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

N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 565.14 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 45128805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).