N-(3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C25H19ClN2O4S2 — CID 126259397

About N-(3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-(3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126259397) has the molecular formula C25H19ClN2O4S2 and a molecular weight of 511.02 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126259397
• Molecular Formula: C25H19ClN2O4S2
• Molecular Weight: 511.02 g/mol
• Exact Mass: 510.05
• IUPAC Name: N-(3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C25H19ClN2O4S2/c1-31-21-12-16(13-22-24(30)28(25(33)34-22)19-8-3-2-4-9-19)10-11-20(21)32-15-23(29)27-18-7-5-6-17(26)14-18/h2-14H,15H2,1H3,(H,27,29)/b22-13-
• InChIKey: FGOINLOVZGZHQJ-XKZIYDEJSA-N
• XLogP: 5.77
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.02
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 126259397) is N-(3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1.

What is the InChIKey of N-(3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The InChIKey is FGOINLOVZGZHQJ-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H19ClN2O4S2/c1-31-21-12-16(13-22-24(30)28(25(33)34-22)19-8-3-2-4-9-19)10-11-20(21)32-15-23(29)27-18-7-5-6-17(26)14-18/h2-14H,15H2,1H3,(H,27,29)/b22-13-.

What are the key properties of N-(3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

N-(3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 511.02 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126259397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).