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

C19H15NO7S — CID 4274848

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

3-[5-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 4274848) has the molecular formula C19H15NO7S and a molecular weight of 401.40 g/mol. Its IUPAC name is 3-[5-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
• PubChem CID: 4274848
• Molecular Formula: C19H15NO7S
• Molecular Weight: 401.40 g/mol
• Exact Mass: 401.06
• IUPAC Name: 3-[5-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
• SMILES: COC(=O)CN1C(=O)SC(=Cc2ccc(-c3cccc(C(=O)O)c3C)o2)C1=O
• InChI: InChI=1S/C19H15NO7S/c1-10-12(4-3-5-13(10)18(23)24)14-7-6-11(27-14)8-15-17(22)20(19(25)28-15)9-16(21)26-2/h3-8H,9H2,1-2H3,(H,23,24)
• InChIKey: QMURHDGBFJQIKN-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 114.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.40
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?

The IUPAC name of 3-[5-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (CID 4274848) is 3-[5-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

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

The canonical SMILES for 3-[5-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is COC(=O)CN1C(=O)SC(=Cc2ccc(-c3cccc(C(=O)O)c3C)o2)C1=O.

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

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

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

3-[5-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 401.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 4274848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).