N-(2-chlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C27H23ClN2O5S2 — CID 126258625

About N-(2-chlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(2-chlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126258625) has the molecular formula C27H23ClN2O5S2 and a molecular weight of 555.08 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126258625
• Molecular Formula: C27H23ClN2O5S2
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.07
• IUPAC Name: N-(2-chlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C27H23ClN2O5S2/c1-3-34-23-14-17(8-13-22(23)35-16-25(31)29-21-7-5-4-6-20(21)28)15-24-26(32)30(27(36)37-24)18-9-11-19(33-2)12-10-18/h4-15H,3,16H2,1-2H3,(H,29,31)/b24-15-
• InChIKey: RXCKSYCMRPFYGW-IWIPYMOSSA-N
• XLogP: 6.17
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.08
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-chlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126258625) is N-(2-chlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCOc1cc(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1Cl.

What is the InChIKey of N-(2-chlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is RXCKSYCMRPFYGW-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H23ClN2O5S2/c1-3-34-23-14-17(8-13-22(23)35-16-25(31)29-21-7-5-4-6-20(21)28)15-24-26(32)30(27(36)37-24)18-9-11-19(33-2)12-10-18/h4-15H,3,16H2,1-2H3,(H,29,31)/b24-15-.

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

N-(2-chlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 555.08 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126258625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).