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

C21H18ClNO7S — CID 126207767

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

4-chloro-3-[5-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126207767) has the molecular formula C21H18ClNO7S and a molecular weight of 463.90 g/mol. Its IUPAC name is 4-chloro-3-[5-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[5-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126207767
• Molecular Formula: C21H18ClNO7S
• Molecular Weight: 463.90 g/mol
• Exact Mass: 463.05
• IUPAC Name: 4-chloro-3-[5-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CC(C)COC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O
• InChI: InChI=1S/C21H18ClNO7S/c1-11(2)10-29-18(24)9-23-19(25)17(31-21(23)28)8-13-4-6-16(30-13)14-7-12(20(26)27)3-5-15(14)22/h3-8,11H,9-10H2,1-2H3,(H,26,27)/b17-8-
• InChIKey: MHUFFULGUYZJHH-IUXPMGMMSA-N
• XLogP: 4.53
• TPSA: 114.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.90
LogP ≤ 5	4.53
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 4-chloro-3-[5-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-chloro-3-[5-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 126207767) is 4-chloro-3-[5-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-chloro-3-[5-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is CC(C)COC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O.

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

The InChIKey is MHUFFULGUYZJHH-IUXPMGMMSA-N. The full InChI is InChI=1S/C21H18ClNO7S/c1-11(2)10-29-18(24)9-23-19(25)17(31-21(23)28)8-13-4-6-16(30-13)14-7-12(20(26)27)3-5-15(14)22/h3-8,11H,9-10H2,1-2H3,(H,26,27)/b17-8-.

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

4-chloro-3-[5-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 463.90 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126207767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).