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

C28H25ClN2O4S2 — CID 126228855

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

N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 126228855) has the molecular formula C28H25ClN2O4S2 and a molecular weight of 553.11 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-methoxyphenoxy]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-methoxyphenoxy]acetamide
• PubChem CID: 126228855
• Molecular Formula: C28H25ClN2O4S2
• Molecular Weight: 553.11 g/mol
• Exact Mass: 552.09
• 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-methoxyphenoxy]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3C)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1C
• InChI: InChI=1S/C28H25ClN2O4S2/c1-16-8-10-22(17(2)12-16)31-27(33)25(37-28(31)36)14-19-9-11-23(24(13-19)34-4)35-15-26(32)30-21-7-5-6-20(29)18(21)3/h5-14H,15H2,1-4H3,(H,30,32)/b25-14-
• InChIKey: CSHSAYPAXHBTEE-QFEZKATASA-N
• XLogP: 6.70
• 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	553.11
LogP ≤ 5	6.70
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-methoxyphenoxy]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-methoxyphenoxy]acetamide (CID 126228855) is N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]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-methoxyphenoxy]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-methoxyphenoxy]acetamide is COc1cc(/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-methoxyphenoxy]acetamide?

The InChIKey is CSHSAYPAXHBTEE-QFEZKATASA-N. The full InChI is InChI=1S/C28H25ClN2O4S2/c1-16-8-10-22(17(2)12-16)31-27(33)25(37-28(31)36)14-19-9-11-23(24(13-19)34-4)35-15-26(32)30-21-7-5-6-20(29)18(21)3/h5-14H,15H2,1-4H3,(H,30,32)/b25-14-.

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-methoxyphenoxy]acetamide?

N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 553.11 g/mol, XLogP of 6.70, 7 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-methoxyphenoxy]acetamide is sourced from PubChem (CID 126228855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).