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

C20H17NO7S — CID 87786421

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

3-[5-[[3-(3-methoxy-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid (PubChem CID 87786421) has the molecular formula C20H17NO7S and a molecular weight of 415.42 g/mol. Its IUPAC name is 3-[5-[[3-(3-methoxy-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[3-(3-methoxy-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
• PubChem CID: 87786421
• Molecular Formula: C20H17NO7S
• Molecular Weight: 415.42 g/mol
• Exact Mass: 415.07
• IUPAC Name: 3-[5-[[3-(3-methoxy-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
• SMILES: COC(=O)CCN1C(=O)SC(=Cc2ccc(-c3cc(C(=O)O)ccc3C)o2)C1=O
• InChI: InChI=1S/C20H17NO7S/c1-11-3-4-12(19(24)25)9-14(11)15-6-5-13(28-15)10-16-18(23)21(20(26)29-16)8-7-17(22)27-2/h3-6,9-10H,7-8H2,1-2H3,(H,24,25)
• InChIKey: QQPIDHHWOUUZMA-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 114.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.42
LogP ≤ 5	3.55
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-(3-methoxy-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[5-[[3-(3-methoxy-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid (CID 87786421) is 3-[5-[[3-(3-methoxy-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid.

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

The canonical SMILES for 3-[5-[[3-(3-methoxy-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid is COC(=O)CCN1C(=O)SC(=Cc2ccc(-c3cc(C(=O)O)ccc3C)o2)C1=O.

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

The InChIKey is QQPIDHHWOUUZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO7S/c1-11-3-4-12(19(24)25)9-14(11)15-6-5-13(28-15)10-16-18(23)21(20(26)29-16)8-7-17(22)27-2/h3-6,9-10H,7-8H2,1-2H3,(H,24,25).

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

3-[5-[[3-(3-methoxy-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid has a molecular weight of 415.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3-(3-methoxy-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid is sourced from PubChem (CID 87786421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).