ethyl 2-[2,6-dichloro-4-[(Z)-[3-[(2-chloro-4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C22H17Cl3N2O5S2 — CID 126151431

About ethyl 2-[2,6-dichloro-4-[(Z)-[3-[(2-chloro-4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[2,6-dichloro-4-[(Z)-[3-[(2-chloro-4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126151431) has the molecular formula C22H17Cl3N2O5S2 and a molecular weight of 559.88 g/mol. Its IUPAC name is ethyl 2-[2,6-dichloro-4-[(Z)-[3-[(2-chloro-4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2,6-dichloro-4-[(Z)-[3-[(2-chloro-4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126151431
• Molecular Formula: C22H17Cl3N2O5S2
• Molecular Weight: 559.88 g/mol
• Exact Mass: 557.96
• IUPAC Name: ethyl 2-[2,6-dichloro-4-[(Z)-[3-[(2-chloro-4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc1Cl
• InChI: InChI=1S/C22H17Cl3N2O5S2/c1-3-31-18(28)10-32-19-15(24)7-12(8-16(19)25)9-17-21(30)27(22(33)34-17)26-20(29)13-5-4-11(2)6-14(13)23/h4-9H,3,10H2,1-2H3,(H,26,29)/b17-9-
• InChIKey: MWTCHRFIKNXZRV-MFOYZWKCSA-N
• XLogP: 5.44
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.88
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
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-[2,6-dichloro-4-[(Z)-[3-[(2-chloro-4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2,6-dichloro-4-[(Z)-[3-[(2-chloro-4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126151431) is ethyl 2-[2,6-dichloro-4-[(Z)-[3-[(2-chloro-4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2,6-dichloro-4-[(Z)-[3-[(2-chloro-4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc1Cl.

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

The InChIKey is MWTCHRFIKNXZRV-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H17Cl3N2O5S2/c1-3-31-18(28)10-32-19-15(24)7-12(8-16(19)25)9-17-21(30)27(22(33)34-17)26-20(29)13-5-4-11(2)6-14(13)23/h4-9H,3,10H2,1-2H3,(H,26,29)/b17-9-.

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

ethyl 2-[2,6-dichloro-4-[(Z)-[3-[(2-chloro-4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 559.88 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2,6-dichloro-4-[(Z)-[3-[(2-chloro-4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126151431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).