2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

C25H27ClN2O4S2 — CID 126258999

About 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126258999) has the molecular formula C25H27ClN2O4S2 and a molecular weight of 519.09 g/mol. Its IUPAC name is 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126258999
• Molecular Formula: C25H27ClN2O4S2
• Molecular Weight: 519.09 g/mol
• Exact Mass: 518.11
• IUPAC Name: 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)SC1=S
• InChI: InChI=1S/C25H27ClN2O4S2/c1-4-6-11-28-24(30)21(34-25(28)33)14-17-12-19(26)23(20(13-17)31-5-2)32-15-22(29)27-18-9-7-16(3)8-10-18/h7-10,12-14H,4-6,11,15H2,1-3H3,(H,27,29)/b21-14-
• InChIKey: UCDNZMOSFIAIIH-STZFKDTASA-N
• XLogP: 6.07
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.09
LogP ≤ 5	6.07
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-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126258999) is 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)SC1=S.

What is the InChIKey of 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is UCDNZMOSFIAIIH-STZFKDTASA-N. The full InChI is InChI=1S/C25H27ClN2O4S2/c1-4-6-11-28-24(30)21(34-25(28)33)14-17-12-19(26)23(20(13-17)31-5-2)32-15-22(29)27-18-9-7-16(3)8-10-18/h7-10,12-14H,4-6,11,15H2,1-3H3,(H,27,29)/b21-14-.

What are the key properties of 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 519.09 g/mol, XLogP of 6.07, 10 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-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126258999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).