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

C21H21ClN2O4S — CID 126209686

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

2-chloro-4-[5-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 126209686) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is 2-chloro-4-[5-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[5-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
• PubChem CID: 126209686
• Molecular Formula: C21H21ClN2O4S
• Molecular Weight: 432.93 g/mol
• Exact Mass: 432.09
• IUPAC Name: 2-chloro-4-[5-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
• SMILES: CC(C)/N=C1\S/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C(=O)N1C(C)C
• InChI: InChI=1S/C21H21ClN2O4S/c1-11(2)23-21-24(12(3)4)19(25)18(29-21)10-14-6-8-17(28-14)13-5-7-15(20(26)27)16(22)9-13/h5-12H,1-4H3,(H,26,27)/b18-10+,23-21-
• InChIKey: YDGIISGVSVKDQG-DBOFRQRBSA-N
• XLogP: 5.39
• TPSA: 83.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.93
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-chloro-4-[5-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 126209686) is 2-chloro-4-[5-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 2-chloro-4-[5-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is CC(C)/N=C1\S/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C(=O)N1C(C)C.

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

The InChIKey is YDGIISGVSVKDQG-DBOFRQRBSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-11(2)23-21-24(12(3)4)19(25)18(29-21)10-14-6-8-17(28-14)13-5-7-15(20(26)27)16(22)9-13/h5-12H,1-4H3,(H,26,27)/b18-10+,23-21-.

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

2-chloro-4-[5-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 432.93 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[5-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126209686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).