4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid

C26H20N2O4S — CID 72616854

About 4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid

4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid (PubChem CID 72616854) has the molecular formula C26H20N2O4S and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid
• PubChem CID: 72616854
• Molecular Formula: C26H20N2O4S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.11
• IUPAC Name: 4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid
• SMILES: Cc1c(C=C2SC(=O)NC2=O)cc(C)c2c1c1ccccc1n2Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H20N2O4S/c1-14-11-18(12-21-24(29)27-26(32)33-21)15(2)22-19-5-3-4-6-20(19)28(23(14)22)13-16-7-9-17(10-8-16)25(30)31/h3-12H,13H2,1-2H3,(H,30,31)(H,27,29,32)
• InChIKey: GGLICTWUGPVSMD-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 88.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid?

The IUPAC name of 4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid (CID 72616854) is 4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid is Cc1c(C=C2SC(=O)NC2=O)cc(C)c2c1c1ccccc1n2Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid?

The InChIKey is GGLICTWUGPVSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4S/c1-14-11-18(12-21-24(29)27-26(32)33-21)15(2)22-19-5-3-4-6-20(19)28(23(14)22)13-16-7-9-17(10-8-16)25(30)31/h3-12H,13H2,1-2H3,(H,30,31)(H,27,29,32).

What are the key properties of 4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid?

4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid has a molecular weight of 456.52 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid is sourced from PubChem (CID 72616854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).