ethyl 2-[2-chloro-6-methoxy-4-[[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C20H17ClN2O6S3 — CID 4084568

About ethyl 2-[2-chloro-6-methoxy-4-[[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[2-chloro-6-methoxy-4-[[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 4084568) has the molecular formula C20H17ClN2O6S3 and a molecular weight of 513.02 g/mol. Its IUPAC name is ethyl 2-[2-chloro-6-methoxy-4-[[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-chloro-6-methoxy-4-[[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 4084568
• Molecular Formula: C20H17ClN2O6S3
• Molecular Weight: 513.02 g/mol
• Exact Mass: 511.99
• IUPAC Name: ethyl 2-[2-chloro-6-methoxy-4-[[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(C=C2SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC
• InChI: InChI=1S/C20H17ClN2O6S3/c1-3-28-16(24)10-29-17-12(21)7-11(8-13(17)27-2)9-15-19(26)23(20(30)32-15)22-18(25)14-5-4-6-31-14/h4-9H,3,10H2,1-2H3,(H,22,25)
• InChIKey: RVAZMIXTADPZIO-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-6-methoxy-4-[[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-chloro-6-methoxy-4-[[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 4084568) is ethyl 2-[2-chloro-6-methoxy-4-[[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2-chloro-6-methoxy-4-[[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(C=C2SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC.

What is the InChIKey of ethyl 2-[2-chloro-6-methoxy-4-[[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is RVAZMIXTADPZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O6S3/c1-3-28-16(24)10-29-17-12(21)7-11(8-13(17)27-2)9-15-19(26)23(20(30)32-15)22-18(25)14-5-4-6-31-14/h4-9H,3,10H2,1-2H3,(H,22,25).

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

ethyl 2-[2-chloro-6-methoxy-4-[[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 513.02 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-chloro-6-methoxy-4-[[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 4084568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).