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

C27H22Cl2N2O4S2 — CID 126251704

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

N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 126251704) has the molecular formula C27H22Cl2N2O4S2 and a molecular weight of 573.52 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 126251704
• Molecular Formula: C27H22Cl2N2O4S2
• Molecular Weight: 573.52 g/mol
• Exact Mass: 572.04
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C27H22Cl2N2O4S2/c1-15-5-8-19(13-20(15)29)31-26(33)24(37-27(31)36)11-17-6-9-22(23(10-17)34-3)35-14-25(32)30-21-12-18(28)7-4-16(21)2/h4-13H,14H2,1-3H3,(H,30,32)/b24-11-
• InChIKey: VFGPCWREGUZGDI-MYKKPKGFSA-N
• XLogP: 7.04
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	7.04
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-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (CID 126251704) is N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is COc1cc(/C=C2\SC(=S)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1cc(Cl)ccc1C.

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

The InChIKey is VFGPCWREGUZGDI-MYKKPKGFSA-N. The full InChI is InChI=1S/C27H22Cl2N2O4S2/c1-15-5-8-19(13-20(15)29)31-26(33)24(37-27(31)36)11-17-6-9-22(23(10-17)34-3)35-14-25(32)30-21-12-18(28)7-4-16(21)2/h4-13H,14H2,1-3H3,(H,30,32)/b24-11-.

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

N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 573.52 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126251704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).