2-[[4-[5-(cyclopropylamino)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

C31H31N7O2S — CID 167553823

About 2-[[4-[5-(cyclopropylamino)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

2-[[4-[5-(cyclopropylamino)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (PubChem CID 167553823) has the molecular formula C31H31N7O2S and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-[[4-[5-(cyclopropylamino)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-[5-(cyclopropylamino)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 167553823
• Molecular Formula: C31H31N7O2S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.23
• IUPAC Name: 2-[[4-[5-(cyclopropylamino)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-n2nc(-c3ccc(C=NN=C4SCC(=O)N4c4ccccc4C(C)C)cc3)nc2NC2CC2)cc1
• InChI: InChI=1S/C31H31N7O2S/c1-20(2)26-6-4-5-7-27(26)37-28(39)19-41-31(37)35-32-18-21-8-10-22(11-9-21)29-34-30(33-23-12-13-23)38(36-29)24-14-16-25(40-3)17-15-24/h4-11,14-18,20,23H,12-13,19H2,1-3H3,(H,33,34,36)
• InChIKey: CTBFLFOHJXCBNE-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 97.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(cyclopropylamino)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of 2-[[4-[5-(cyclopropylamino)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (CID 167553823) is 2-[[4-[5-(cyclopropylamino)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[[4-[5-(cyclopropylamino)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[[4-[5-(cyclopropylamino)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is COc1ccc(-n2nc(-c3ccc(C=NN=C4SCC(=O)N4c4ccccc4C(C)C)cc3)nc2NC2CC2)cc1.

What is the InChIKey of 2-[[4-[5-(cyclopropylamino)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The InChIKey is CTBFLFOHJXCBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O2S/c1-20(2)26-6-4-5-7-27(26)37-28(39)19-41-31(37)35-32-18-21-8-10-22(11-9-21)29-34-30(33-23-12-13-23)38(36-29)24-14-16-25(40-3)17-15-24/h4-11,14-18,20,23H,12-13,19H2,1-3H3,(H,33,34,36).

What are the key properties of 2-[[4-[5-(cyclopropylamino)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

2-[[4-[5-(cyclopropylamino)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 565.70 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-(cyclopropylamino)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 167553823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).