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

C29H27ClN2O4S2 — CID 126261151

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

N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide (PubChem CID 126261151) has the molecular formula C29H27ClN2O4S2 and a molecular weight of 567.13 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
• PubChem CID: 126261151
• Molecular Formula: C29H27ClN2O4S2
• Molecular Weight: 567.13 g/mol
• Exact Mass: 566.11
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3C)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1C
• InChI: InChI=1S/C29H27ClN2O4S2/c1-5-35-25-14-20(10-12-24(25)36-16-27(33)31-22-8-6-7-21(30)19(22)4)15-26-28(34)32(29(37)38-26)23-11-9-17(2)13-18(23)3/h6-15H,5,16H2,1-4H3,(H,31,33)/b26-15-
• InChIKey: XHNTVLBJAMVKLM-YSMPRRRNSA-N
• XLogP: 7.09
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.13
LogP ≤ 5	7.09
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-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide (CID 126261151) is N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide.

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

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide is CCOc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3C)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1C.

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

The InChIKey is XHNTVLBJAMVKLM-YSMPRRRNSA-N. The full InChI is InChI=1S/C29H27ClN2O4S2/c1-5-35-25-14-20(10-12-24(25)36-16-27(33)31-22-8-6-7-21(30)19(22)4)15-26-28(34)32(29(37)38-26)23-11-9-17(2)13-18(23)3/h6-15H,5,16H2,1-4H3,(H,31,33)/b26-15-.

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

N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide has a molecular weight of 567.13 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide is sourced from PubChem (CID 126261151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).