4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C19H16ClNO6S — CID 126258775

About 4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126258775) has the molecular formula C19H16ClNO6S and a molecular weight of 421.86 g/mol. Its IUPAC name is 4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126258775
• Molecular Formula: C19H16ClNO6S
• Molecular Weight: 421.86 g/mol
• Exact Mass: 421.04
• IUPAC Name: 4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: COCCCN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O
• InChI: InChI=1S/C19H16ClNO6S/c1-26-8-2-7-21-17(22)16(28-19(21)25)10-12-4-6-15(27-12)13-9-11(18(23)24)3-5-14(13)20/h3-6,9-10H,2,7-8H2,1H3,(H,23,24)/b16-10+
• InChIKey: SUYAYHJEEMCAQU-MHWRWJLKSA-N
• XLogP: 4.37
• TPSA: 97.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.86
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 126258775) is 4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is COCCCN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O.

What is the InChIKey of 4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is SUYAYHJEEMCAQU-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H16ClNO6S/c1-26-8-2-7-21-17(22)16(28-19(21)25)10-12-4-6-15(27-12)13-9-11(18(23)24)3-5-14(13)20/h3-6,9-10H,2,7-8H2,1H3,(H,23,24)/b16-10+.

What are the key properties of 4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 421.86 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126258775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).