methyl 2-[2-chloro-4-[(Z)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate

C22H18Cl2N2O6S2 — CID 126354426

About methyl 2-[2-chloro-4-[(Z)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate

methyl 2-[2-chloro-4-[(Z)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate (PubChem CID 126354426) has the molecular formula C22H18Cl2N2O6S2 and a molecular weight of 541.43 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-[(Z)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-chloro-4-[(Z)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
• PubChem CID: 126354426
• Molecular Formula: C22H18Cl2N2O6S2
• Molecular Weight: 541.43 g/mol
• Exact Mass: 540.00
• IUPAC Name: methyl 2-[2-chloro-4-[(Z)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
• SMILES: CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC(=O)OC
• InChI: InChI=1S/C22H18Cl2N2O6S2/c1-3-31-16-9-12(8-15(24)19(16)32-11-18(27)30-2)10-17-21(29)26(22(33)34-17)25-20(28)13-4-6-14(23)7-5-13/h4-10H,3,11H2,1-2H3,(H,25,28)/b17-10-
• InChIKey: PBQNJAVFNRWGBP-YVLHZVERSA-N
• XLogP: 4.49
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-[(Z)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate?

The IUPAC name of methyl 2-[2-chloro-4-[(Z)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate (CID 126354426) is methyl 2-[2-chloro-4-[(Z)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate.

What is the SMILES notation for methyl 2-[2-chloro-4-[(Z)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate?

The canonical SMILES for methyl 2-[2-chloro-4-[(Z)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate is CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC(=O)OC.

What is the InChIKey of methyl 2-[2-chloro-4-[(Z)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate?

The InChIKey is PBQNJAVFNRWGBP-YVLHZVERSA-N. The full InChI is InChI=1S/C22H18Cl2N2O6S2/c1-3-31-16-9-12(8-15(24)19(16)32-11-18(27)30-2)10-17-21(29)26(22(33)34-17)25-20(28)13-4-6-14(23)7-5-13/h4-10H,3,11H2,1-2H3,(H,25,28)/b17-10-.

What are the key properties of methyl 2-[2-chloro-4-[(Z)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate?

methyl 2-[2-chloro-4-[(Z)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate has a molecular weight of 541.43 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-chloro-4-[(Z)-[3-[(4-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 126354426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).