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

C29H25F3N6O3S — CID 71488310

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

(3Z)-1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea (PubChem CID 71488310) has the molecular formula C29H25F3N6O3S and a molecular weight of 594.62 g/mol. Its IUPAC name is (3Z)-1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 71488310
• Molecular Formula: C29H25F3N6O3S
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.17
• IUPAC Name: (3Z)-1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1cc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)ccc1NC(=O)/N=C1\SCC(=O)N1c1ccccc1C(C)C
• InChI: InChI=1S/C29H25F3N6O3S/c1-17(2)22-6-4-5-7-24(22)38-25(39)15-42-28(38)35-27(40)34-23-13-8-19(14-18(23)3)26-33-16-37(36-26)20-9-11-21(12-10-20)41-29(30,31)32/h4-14,16-17H,15H2,1-3H3,(H,34,40)/b35-28-
• InChIKey: CBYZWLRESLDNDL-NUDFZHEQSA-N
• XLogP: 6.93
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
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 (3Z)-1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3Z)-1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea (CID 71488310) is (3Z)-1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for (3Z)-1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea is Cc1cc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)ccc1NC(=O)/N=C1\SCC(=O)N1c1ccccc1C(C)C.

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

The InChIKey is CBYZWLRESLDNDL-NUDFZHEQSA-N. The full InChI is InChI=1S/C29H25F3N6O3S/c1-17(2)22-6-4-5-7-24(22)38-25(39)15-42-28(38)35-27(40)34-23-13-8-19(14-18(23)3)26-33-16-37(36-26)20-9-11-21(12-10-20)41-29(30,31)32/h4-14,16-17H,15H2,1-3H3,(H,34,40)/b35-28-.

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

(3Z)-1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 594.62 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 71488310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).