2-[2-chloro-6-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide

C30H29ClN2O4S2 — CID 126234727

About 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide

2-[2-chloro-6-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 126234727) has the molecular formula C30H29ClN2O4S2 and a molecular weight of 581.16 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
• PubChem CID: 126234727
• Molecular Formula: C30H29ClN2O4S2
• Molecular Weight: 581.16 g/mol
• Exact Mass: 580.13
• IUPAC Name: 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(CC)cc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C
• InChI: InChI=1S/C30H29ClN2O4S2/c1-5-20-8-10-22(11-9-20)33-29(35)26(39-30(33)38)16-21-14-23(31)28(25(15-21)36-6-2)37-17-27(34)32-24-12-7-18(3)13-19(24)4/h7-16H,5-6,17H2,1-4H3,(H,32,34)/b26-16-
• InChIKey: BGYHLJRASFEZOJ-QQXSKIMKSA-N
• XLogP: 7.34
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.16
LogP ≤ 5	7.34
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-[2-chloro-6-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (CID 126234727) is 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is CCOc1cc(/C=C2\SC(=S)N(c3ccc(CC)cc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C.

What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?

The InChIKey is BGYHLJRASFEZOJ-QQXSKIMKSA-N. The full InChI is InChI=1S/C30H29ClN2O4S2/c1-5-20-8-10-22(11-9-20)33-29(35)26(39-30(33)38)16-21-14-23(31)28(25(15-21)36-6-2)37-17-27(34)32-24-12-7-18(3)13-19(24)4/h7-16H,5-6,17H2,1-4H3,(H,32,34)/b26-16-.

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

2-[2-chloro-6-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 581.16 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126234727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).