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

C27H22Cl2N2O4S2 — CID 126240608

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

2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126240608) has the molecular formula C27H22Cl2N2O4S2 and a molecular weight of 573.52 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126240608
• Molecular Formula: C27H22Cl2N2O4S2
• Molecular Weight: 573.52 g/mol
• Exact Mass: 572.04
• IUPAC Name: 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)Nc4ccc(Cl)cc4)c(OC)c3)SC2=S)cc1
• InChI: InChI=1S/C27H22Cl2N2O4S2/c1-3-16-4-10-20(11-5-16)31-26(33)23(37-27(31)36)14-17-12-21(29)25(22(13-17)34-2)35-15-24(32)30-19-8-6-18(28)7-9-19/h4-14H,3,15H2,1-2H3,(H,30,32)/b23-14-
• InChIKey: ZWADVFKZSYWAIY-UCQKPKSFSA-N
• XLogP: 6.99
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	6.99
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-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide (CID 126240608) is 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide is CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)Nc4ccc(Cl)cc4)c(OC)c3)SC2=S)cc1.

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

The InChIKey is ZWADVFKZSYWAIY-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H22Cl2N2O4S2/c1-3-16-4-10-20(11-5-16)31-26(33)23(37-27(31)36)14-17-12-21(29)25(22(13-17)34-2)35-15-24(32)30-19-8-6-18(28)7-9-19/h4-14H,3,15H2,1-2H3,(H,30,32)/b23-14-.

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

2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 573.52 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126240608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).