N-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide

C25H19ClN2O3S2 — CID 6528201

About N-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide

N-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide (PubChem CID 6528201) has the molecular formula C25H19ClN2O3S2 and a molecular weight of 495.03 g/mol. Its IUPAC name is N-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
• PubChem CID: 6528201
• Molecular Formula: C25H19ClN2O3S2
• Molecular Weight: 495.03 g/mol
• Exact Mass: 494.05
• IUPAC Name: N-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S
• InChI: InChI=1S/C25H19ClN2O3S2/c26-20-11-9-18(10-12-20)16-31-21-8-4-7-19(13-21)14-22-24(30)28(25(32)33-22)27-23(29)15-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,27,29)/b22-14-
• InChIKey: MEACOUIGWAZGFR-HMAPJEAMSA-N
• XLogP: 5.39
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.03
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?

The IUPAC name of N-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide (CID 6528201) is N-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide.

What is the SMILES notation for N-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?

The canonical SMILES for N-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S.

What is the InChIKey of N-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?

The InChIKey is MEACOUIGWAZGFR-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H19ClN2O3S2/c26-20-11-9-18(10-12-20)16-31-21-8-4-7-19(13-21)14-22-24(30)28(25(32)33-22)27-23(29)15-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,27,29)/b22-14-.

What are the key properties of N-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?

N-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide has a molecular weight of 495.03 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 6528201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).