methyl 2-[5-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C23H17NO4S2 — CID 1320890

About methyl 2-[5-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

methyl 2-[5-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 1320890) has the molecular formula C23H17NO4S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is methyl 2-[5-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[5-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 1320890
• Molecular Formula: C23H17NO4S2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.06
• IUPAC Name: methyl 2-[5-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccccc1-c1ccc(C=C2SC(=S)N(c3cccc(C)c3)C2=O)o1
• InChI: InChI=1S/C23H17NO4S2/c1-14-6-5-7-15(12-14)24-21(25)20(30-23(24)29)13-16-10-11-19(28-16)17-8-3-4-9-18(17)22(26)27-2/h3-13H,1-2H3
• InChIKey: NFYQDMZGQIWPSI-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 59.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[5-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of methyl 2-[5-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 1320890) is methyl 2-[5-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

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

The canonical SMILES for methyl 2-[5-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(C=C2SC(=S)N(c3cccc(C)c3)C2=O)o1.

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

The InChIKey is NFYQDMZGQIWPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4S2/c1-14-6-5-7-15(12-14)24-21(25)20(30-23(24)29)13-16-10-11-19(28-16)17-8-3-4-9-18(17)22(26)27-2/h3-13H,1-2H3.

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

methyl 2-[5-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 435.53 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 1320890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).