ethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate

C24H17ClN2O5S2 — CID 126200102

About ethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate

ethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 126200102) has the molecular formula C24H17ClN2O5S2 and a molecular weight of 513.00 g/mol. Its IUPAC name is ethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

• Compound Name: ethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
• PubChem CID: 126200102
• Molecular Formula: C24H17ClN2O5S2
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.03
• IUPAC Name: ethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
• SMILES: CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=S)N(NC(=O)c4ccccc4)C3=O)o2)ccc1Cl
• InChI: InChI=1S/C24H17ClN2O5S2/c1-2-31-23(30)17-12-15(8-10-18(17)25)19-11-9-16(32-19)13-20-22(29)27(24(33)34-20)26-21(28)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,26,28)/b20-13+
• InChIKey: GTBXRDJIPGULQD-DEDYPNTBSA-N
• XLogP: 5.32
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	5.32
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 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate?

The IUPAC name of ethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate (CID 126200102) is ethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate.

What is the SMILES notation for ethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate?

The canonical SMILES for ethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate is CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=S)N(NC(=O)c4ccccc4)C3=O)o2)ccc1Cl.

What is the InChIKey of ethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate?

The InChIKey is GTBXRDJIPGULQD-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H17ClN2O5S2/c1-2-31-23(30)17-12-15(8-10-18(17)25)19-11-9-16(32-19)13-20-22(29)27(24(33)34-20)26-21(28)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,26,28)/b20-13+.

What are the key properties of ethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate?

ethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 513.00 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 126200102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).