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

C28H25ClN2O4S2 — CID 126236979

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

N-(3-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126236979) has the molecular formula C28H25ClN2O4S2 and a molecular weight of 553.11 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126236979
• Molecular Formula: C28H25ClN2O4S2
• Molecular Weight: 553.11 g/mol
• Exact Mass: 552.09
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1C
• InChI: InChI=1S/C28H25ClN2O4S2/c1-18-21(29)9-6-10-22(18)30-26(32)17-35-23-12-11-20(15-24(23)34-2)16-25-27(33)31(28(36)37-25)14-13-19-7-4-3-5-8-19/h3-12,15-16H,13-14,17H2,1-2H3,(H,30,32)/b25-16-
• InChIKey: GNVSSZNKWKOIQG-XYGWBWBKSA-N
• XLogP: 6.12
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.11
LogP ≤ 5	6.12
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-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126236979) is N-(3-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is COc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1C.

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

The InChIKey is GNVSSZNKWKOIQG-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H25ClN2O4S2/c1-18-21(29)9-6-10-22(18)30-26(32)17-35-23-12-11-20(15-24(23)34-2)16-25-27(33)31(28(36)37-25)14-13-19-7-4-3-5-8-19/h3-12,15-16H,13-14,17H2,1-2H3,(H,30,32)/b25-16-.

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

N-(3-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 553.11 g/mol, XLogP of 6.12, 9 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-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126236979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).