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

C26H19ClN2O8S — CID 6514402

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

3-[5-[(E)-[3-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 6514402) has the molecular formula C26H19ClN2O8S and a molecular weight of 554.96 g/mol. Its IUPAC name is 3-[5-[(E)-[3-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-[3-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
• PubChem CID: 6514402
• Molecular Formula: C26H19ClN2O8S
• Molecular Weight: 554.96 g/mol
• Exact Mass: 554.06
• IUPAC Name: 3-[5-[(E)-[3-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
• SMILES: COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)ccc1Cl
• InChI: InChI=1S/C26H19ClN2O8S/c1-13-16(4-3-5-17(13)24(32)33)20-9-7-15(37-20)11-21-23(31)29(26(35)38-21)12-22(30)28-14-6-8-19(27)18(10-14)25(34)36-2/h3-11H,12H2,1-2H3,(H,28,30)(H,32,33)/b21-11+
• InChIKey: FXMIRDIYCACNMT-SRZZPIQSSA-N
• XLogP: 5.07
• TPSA: 143.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.96
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-[5-[(E)-[3-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (CID 6514402) is 3-[5-[(E)-[3-[2-(4-chloro-3-methoxycarbonylanilino)-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-[(E)-[3-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?

The canonical SMILES for 3-[5-[(E)-[3-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)ccc1Cl.

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

The InChIKey is FXMIRDIYCACNMT-SRZZPIQSSA-N. The full InChI is InChI=1S/C26H19ClN2O8S/c1-13-16(4-3-5-17(13)24(32)33)20-9-7-15(37-20)11-21-23(31)29(26(35)38-21)12-22(30)28-14-6-8-19(27)18(10-14)25(34)36-2/h3-11H,12H2,1-2H3,(H,28,30)(H,32,33)/b21-11+.

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

3-[5-[(E)-[3-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 554.96 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[3-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 6514402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).