(Z)-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enamide

C33H30F3N5O3S — CID 146716031

About (Z)-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enamide

(Z)-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enamide (PubChem CID 146716031) has the molecular formula C33H30F3N5O3S and a molecular weight of 633.70 g/mol. Its IUPAC name is (Z)-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enamide
• PubChem CID: 146716031
• Molecular Formula: C33H30F3N5O3S
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.20
• IUPAC Name: (Z)-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enamide
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=O)CC/C=C\c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C33H30F3N5O3S/c1-21(2)27-17-8-22(3)18-28(27)41-30(43)19-45-32(41)38-29(42)7-5-4-6-23-9-11-24(12-10-23)31-37-20-40(39-31)25-13-15-26(16-14-25)44-33(34,35)36/h4,6,8-18,20-21H,5,7,19H2,1-3H3/b6-4-,38-32-
• InChIKey: RDKZXIIBDNCXLB-AHBIKTMOSA-N
• XLogP: 7.72
• TPSA: 89.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.70
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enamide?

The IUPAC name of (Z)-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enamide (CID 146716031) is (Z)-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enamide.

What is the SMILES notation for (Z)-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enamide?

The canonical SMILES for (Z)-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enamide is Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=O)CC/C=C\c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of (Z)-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enamide?

The InChIKey is RDKZXIIBDNCXLB-AHBIKTMOSA-N. The full InChI is InChI=1S/C33H30F3N5O3S/c1-21(2)27-17-8-22(3)18-28(27)41-30(43)19-45-32(41)38-29(42)7-5-4-6-23-9-11-24(12-10-23)31-37-20-40(39-31)25-13-15-26(16-14-25)44-33(34,35)36/h4,6,8-18,20-21H,5,7,19H2,1-3H3/b6-4-,38-32-.

What are the key properties of (Z)-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enamide?

(Z)-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enamide has a molecular weight of 633.70 g/mol, XLogP of 7.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enamide is sourced from PubChem (CID 146716031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).