methyl 2-[2-chloro-6-ethoxy-4-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C21H17ClN2O7S2 — CID 126349889

About methyl 2-[2-chloro-6-ethoxy-4-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[2-chloro-6-ethoxy-4-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126349889) has the molecular formula C21H17ClN2O7S2 and a molecular weight of 508.96 g/mol. Its IUPAC name is methyl 2-[2-chloro-6-ethoxy-4-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-chloro-6-ethoxy-4-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126349889
• Molecular Formula: C21H17ClN2O7S2
• Molecular Weight: 508.96 g/mol
• Exact Mass: 508.02
• IUPAC Name: methyl 2-[2-chloro-6-ethoxy-4-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Cl)c1OCC(=O)OC
• InChI: InChI=1S/C21H17ClN2O7S2/c1-3-30-16-9-12(8-15(22)19(16)31-11-18(25)29-2)10-17-20(26)23(21(32)33-17)13-4-6-14(7-5-13)24(27)28/h4-10H,3,11H2,1-2H3/b17-10+
• InChIKey: DSJRVSMEVHOQLT-LICLKQGHSA-N
• XLogP: 4.60
• TPSA: 108.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.96
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-6-ethoxy-4-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-chloro-6-ethoxy-4-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126349889) is methyl 2-[2-chloro-6-ethoxy-4-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[2-chloro-6-ethoxy-4-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Cl)c1OCC(=O)OC.

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

The InChIKey is DSJRVSMEVHOQLT-LICLKQGHSA-N. The full InChI is InChI=1S/C21H17ClN2O7S2/c1-3-30-16-9-12(8-15(22)19(16)31-11-18(25)29-2)10-17-20(26)23(21(32)33-17)13-4-6-14(7-5-13)24(27)28/h4-10H,3,11H2,1-2H3/b17-10+.

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

methyl 2-[2-chloro-6-ethoxy-4-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 508.96 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-chloro-6-ethoxy-4-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126349889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).