ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate

C20H18ClNO5S — CID 126362706

About ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate

ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 126362706) has the molecular formula C20H18ClNO5S and a molecular weight of 419.89 g/mol. Its IUPAC name is ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
• PubChem CID: 126362706
• Molecular Formula: C20H18ClNO5S
• Molecular Weight: 419.89 g/mol
• Exact Mass: 419.06
• IUPAC Name: ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
• SMILES: CCCN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)OCC)c3)o2)C1=O
• InChI: InChI=1S/C20H18ClNO5S/c1-3-9-22-18(23)17(28-20(22)25)11-13-6-8-16(27-13)12-5-7-15(21)14(10-12)19(24)26-4-2/h5-8,10-11H,3-4,9H2,1-2H3/b17-11+
• InChIKey: IOTNJXQVOKWQBC-GZTJUZNOSA-N
• XLogP: 5.22
• TPSA: 76.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.89
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate (CID 126362706) is ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is CCCN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)OCC)c3)o2)C1=O.

What is the InChIKey of ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

The InChIKey is IOTNJXQVOKWQBC-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H18ClNO5S/c1-3-9-22-18(23)17(28-20(22)25)11-13-6-8-16(27-13)12-5-7-15(21)14(10-12)19(24)26-4-2/h5-8,10-11H,3-4,9H2,1-2H3/b17-11+.

What are the key properties of ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate?

ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 419.89 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126362706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).