[4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate

C28H24ClNO6S2 — CID 6246205

About [4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate

[4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 6246205) has the molecular formula C28H24ClNO6S2 and a molecular weight of 570.09 g/mol. Its IUPAC name is [4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
• PubChem CID: 6246205
• Molecular Formula: C28H24ClNO6S2
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.07
• IUPAC Name: [4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
• SMILES: COc1ccc(CCN2C(=O)/C(=C\c3ccc(OC(=O)c4ccc(Cl)cc4)c(OC)c3)SC2=S)cc1OC
• InChI: InChI=1S/C28H24ClNO6S2/c1-33-21-10-4-17(14-23(21)34-2)12-13-30-26(31)25(38-28(30)37)16-18-5-11-22(24(15-18)35-3)36-27(32)19-6-8-20(29)9-7-19/h4-11,14-16H,12-13H2,1-3H3/b25-16+
• InChIKey: KDULLCKDYBWJPD-PCLIKHOPSA-N
• XLogP: 6.03
• TPSA: 74.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?

The IUPAC name of [4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 6246205) is [4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.

What is the SMILES notation for [4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?

The canonical SMILES for [4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is COc1ccc(CCN2C(=O)/C(=C\c3ccc(OC(=O)c4ccc(Cl)cc4)c(OC)c3)SC2=S)cc1OC.

What is the InChIKey of [4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?

The InChIKey is KDULLCKDYBWJPD-PCLIKHOPSA-N. The full InChI is InChI=1S/C28H24ClNO6S2/c1-33-21-10-4-17(14-23(21)34-2)12-13-30-26(31)25(38-28(30)37)16-18-5-11-22(24(15-18)35-3)36-27(32)19-6-8-20(29)9-7-19/h4-11,14-16H,12-13H2,1-3H3/b25-16+.

What are the key properties of [4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?

[4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 570.09 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 6246205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).