ethyl 2-[2-chloro-4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate

C21H16Cl3NO5S2 — CID 126334678

About ethyl 2-[2-chloro-4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate

ethyl 2-[2-chloro-4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 126334678) has the molecular formula C21H16Cl3NO5S2 and a molecular weight of 532.85 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-chloro-4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
• PubChem CID: 126334678
• Molecular Formula: C21H16Cl3NO5S2
• Molecular Weight: 532.85 g/mol
• Exact Mass: 530.95
• IUPAC Name: ethyl 2-[2-chloro-4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC
• InChI: InChI=1S/C21H16Cl3NO5S2/c1-3-29-18(26)10-30-19-15(24)6-11(7-16(19)28-2)8-17-20(27)25(21(31)32-17)12-4-5-13(22)14(23)9-12/h4-9H,3,10H2,1-2H3/b17-8+
• InChIKey: XDPOWYXSJRBTMU-CAOOACKPSA-N
• XLogP: 6.00
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.85
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
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 ethyl 2-[2-chloro-4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[2-chloro-4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (CID 126334678) is ethyl 2-[2-chloro-4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-chloro-4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[2-chloro-4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC.

What is the InChIKey of ethyl 2-[2-chloro-4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The InChIKey is XDPOWYXSJRBTMU-CAOOACKPSA-N. The full InChI is InChI=1S/C21H16Cl3NO5S2/c1-3-29-18(26)10-30-19-15(24)6-11(7-16(19)28-2)8-17-20(27)25(21(31)32-17)12-4-5-13(22)14(23)9-12/h4-9H,3,10H2,1-2H3/b17-8+.

What are the key properties of ethyl 2-[2-chloro-4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

ethyl 2-[2-chloro-4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 532.85 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-chloro-4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126334678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).