4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-3-yl]methyl]benzoic acid

C29H19F3N2O3S — CID 57408660

About 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-3-yl]methyl]benzoic acid

4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 57408660) has the molecular formula C29H19F3N2O3S and a molecular weight of 532.54 g/mol. Its IUPAC name is 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-3-yl]methyl]benzoic acid
• PubChem CID: 57408660
• Molecular Formula: C29H19F3N2O3S
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.11
• IUPAC Name: 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-3-yl]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc4ccccc4c3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C29H19F3N2O3S/c30-29(31,32)23-11-13-24(14-12-23)33-28-34(17-18-5-9-21(10-6-18)27(36)37)26(35)25(38-28)16-19-7-8-20-3-1-2-4-22(20)15-19/h1-16H,17H2,(H,36,37)/b25-16-,33-28-
• InChIKey: XQGXOXVSAUAUSH-PDBIHYPHSA-N
• XLogP: 7.36
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-3-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 57408660) is 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-3-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-3-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc4ccccc4c3)S/C2=N\c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-3-yl]methyl]benzoic acid?

The InChIKey is XQGXOXVSAUAUSH-PDBIHYPHSA-N. The full InChI is InChI=1S/C29H19F3N2O3S/c30-29(31,32)23-11-13-24(14-12-23)33-28-34(17-18-5-9-21(10-6-18)27(36)37)26(35)25(38-28)16-19-7-8-20-3-1-2-4-22(20)15-19/h1-16H,17H2,(H,36,37)/b25-16-,33-28-.

What are the key properties of 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-3-yl]methyl]benzoic acid?

4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 532.54 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 57408660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).