ethyl 2-[5-chloro-2-methoxy-4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C22H20ClNO5S2 — CID 71833865

About ethyl 2-[5-chloro-2-methoxy-4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[5-chloro-2-methoxy-4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 71833865) has the molecular formula C22H20ClNO5S2 and a molecular weight of 477.99 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-methoxy-4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-chloro-2-methoxy-4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 71833865
• Molecular Formula: C22H20ClNO5S2
• Molecular Weight: 477.99 g/mol
• Exact Mass: 477.05
• IUPAC Name: ethyl 2-[5-chloro-2-methoxy-4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1cc(Cl)c(C=C2SC(=S)N(c3ccc(C)cc3)C2=O)cc1OC
• InChI: InChI=1S/C22H20ClNO5S2/c1-4-28-20(25)12-29-18-11-16(23)14(9-17(18)27-3)10-19-21(26)24(22(30)31-19)15-7-5-13(2)6-8-15/h5-11H,4,12H2,1-3H3
• InChIKey: NUARPXJYODBFTR-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.99
LogP ≤ 5	5.00
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-[5-chloro-2-methoxy-4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[5-chloro-2-methoxy-4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 71833865) is ethyl 2-[5-chloro-2-methoxy-4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[5-chloro-2-methoxy-4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1cc(Cl)c(C=C2SC(=S)N(c3ccc(C)cc3)C2=O)cc1OC.

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

The InChIKey is NUARPXJYODBFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5S2/c1-4-28-20(25)12-29-18-11-16(23)14(9-17(18)27-3)10-19-21(26)24(22(30)31-19)15-7-5-13(2)6-8-15/h5-11H,4,12H2,1-3H3.

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

ethyl 2-[5-chloro-2-methoxy-4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 477.99 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-chloro-2-methoxy-4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 71833865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).