2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide

C23H22Cl2N2O4S2 — CID 126262991

About 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide

2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 126262991) has the molecular formula C23H22Cl2N2O4S2 and a molecular weight of 525.48 g/mol. Its IUPAC name is 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide
• PubChem CID: 126262991
• Molecular Formula: C23H22Cl2N2O4S2
• Molecular Weight: 525.48 g/mol
• Exact Mass: 524.04
• IUPAC Name: 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide
• SMILES: CCCCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)c(OC)c2)SC1=S
• InChI: InChI=1S/C23H22Cl2N2O4S2/c1-3-4-7-27-22(29)20(33-23(27)32)9-14-5-6-18(19(8-14)30-2)31-13-21(28)26-17-11-15(24)10-16(25)12-17/h5-6,8-12H,3-4,7,13H2,1-2H3,(H,26,28)/b20-9-
• InChIKey: NOYUQBHOCZVULV-UKWGHVSLSA-N
• XLogP: 6.02
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	6.02
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 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide (CID 126262991) is 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide?

The canonical SMILES for 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide is CCCCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)c(OC)c2)SC1=S.

What is the InChIKey of 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide?

The InChIKey is NOYUQBHOCZVULV-UKWGHVSLSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4S2/c1-3-4-7-27-22(29)20(33-23(27)32)9-14-5-6-18(19(8-14)30-2)31-13-21(28)26-17-11-15(24)10-16(25)12-17/h5-6,8-12H,3-4,7,13H2,1-2H3,(H,26,28)/b20-9-.

What are the key properties of 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide?

2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 525.48 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 126262991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).