4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate

C19H14NO7S- — CID 2175132

About 4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate

4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate (PubChem CID 2175132) has the molecular formula C19H14NO7S- and a molecular weight of 400.39 g/mol. Its IUPAC name is 4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate.

Molecular Properties

• Compound Name: 4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
• PubChem CID: 2175132
• Molecular Formula: C19H14NO7S-
• Molecular Weight: 400.39 g/mol
• Exact Mass: 400.05
• IUPAC Name: 4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
• SMILES: COC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C1=O
• InChI: InChI=1S/C19H15NO7S/c1-10-7-11(18(23)24)3-5-13(10)14-6-4-12(27-14)8-15-17(22)20(19(25)28-15)9-16(21)26-2/h3-8H,9H2,1-2H3,(H,23,24)/p-1/b15-8+
• InChIKey: NZGAHVKYNJJCCT-OVCLIPMQSA-M
• XLogP: 1.83
• TPSA: 116.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.39
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate?

The IUPAC name of 4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate (CID 2175132) is 4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate.

What is the SMILES notation for 4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate?

The canonical SMILES for 4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate is COC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C1=O.

What is the InChIKey of 4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate?

The InChIKey is NZGAHVKYNJJCCT-OVCLIPMQSA-M. The full InChI is InChI=1S/C19H15NO7S/c1-10-7-11(18(23)24)3-5-13(10)14-6-4-12(27-14)8-15-17(22)20(19(25)28-15)9-16(21)26-2/h3-8H,9H2,1-2H3,(H,23,24)/p-1/b15-8+.

What are the key properties of 4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate?

4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate has a molecular weight of 400.39 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate is sourced from PubChem (CID 2175132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).