2-[2-chloro-6-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide

C27H22Cl2N2O4S2 — CID 126240609

About 2-[2-chloro-6-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide

2-[2-chloro-6-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide (PubChem CID 126240609) has the molecular formula C27H22Cl2N2O4S2 and a molecular weight of 573.52 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-6-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide
• PubChem CID: 126240609
• Molecular Formula: C27H22Cl2N2O4S2
• Molecular Weight: 573.52 g/mol
• Exact Mass: 572.04
• IUPAC Name: 2-[2-chloro-6-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C27H22Cl2N2O4S2/c1-16(18-8-4-3-5-9-18)31-26(33)23(37-27(31)36)14-17-12-20(29)25(22(13-17)34-2)35-15-24(32)30-21-11-7-6-10-19(21)28/h3-14,16H,15H2,1-2H3,(H,30,32)/b23-14-/t16-/m1/s1
• InChIKey: WLZRJLKJSLSUPP-GMPVXANTSA-N
• XLogP: 6.98
• 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	6.98
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-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[2-chloro-6-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide (CID 126240609) is 2-[2-chloro-6-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-6-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide is COc1cc(/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1Cl.

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

The InChIKey is WLZRJLKJSLSUPP-GMPVXANTSA-N. The full InChI is InChI=1S/C27H22Cl2N2O4S2/c1-16(18-8-4-3-5-9-18)31-26(33)23(37-27(31)36)14-17-12-20(29)25(22(13-17)34-2)35-15-24(32)30-21-11-7-6-10-19(21)28/h3-14,16H,15H2,1-2H3,(H,30,32)/b23-14-/t16-/m1/s1.

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

2-[2-chloro-6-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide has a molecular weight of 573.52 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126240609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).