(3Z)-1-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

C31H29F3N6O5S — CID 126646577

About (3Z)-1-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

(3Z)-1-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 126646577) has the molecular formula C31H29F3N6O5S and a molecular weight of 654.67 g/mol. Its IUPAC name is (3Z)-1-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 126646577
• Molecular Formula: C31H29F3N6O5S
• Molecular Weight: 654.67 g/mol
• Exact Mass: 654.19
• IUPAC Name: (3Z)-1-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: COc1cc(NC(=O)/N=C2\SCC(=O)N2c2cc(C)ccc2C(C)C)ccc1COc1ncn(-c2ccc(OC(F)(F)F)cc2)n1
• InChI: InChI=1S/C31H29F3N6O5S/c1-18(2)24-12-5-19(3)13-25(24)40-27(41)16-46-30(40)37-28(42)36-21-7-6-20(26(14-21)43-4)15-44-29-35-17-39(38-29)22-8-10-23(11-9-22)45-31(32,33)34/h5-14,17-18H,15-16H2,1-4H3,(H,36,42)/b37-30-
• InChIKey: VMKBQFPMSIMZGC-ONQIKCEGSA-N
• XLogP: 6.85
• TPSA: 120.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.67
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3Z)-1-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 126646577) is (3Z)-1-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for (3Z)-1-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is COc1cc(NC(=O)/N=C2\SCC(=O)N2c2cc(C)ccc2C(C)C)ccc1COc1ncn(-c2ccc(OC(F)(F)F)cc2)n1.

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

The InChIKey is VMKBQFPMSIMZGC-ONQIKCEGSA-N. The full InChI is InChI=1S/C31H29F3N6O5S/c1-18(2)24-12-5-19(3)13-25(24)40-27(41)16-46-30(40)37-28(42)36-21-7-6-20(26(14-21)43-4)15-44-29-35-17-39(38-29)22-8-10-23(11-9-22)45-31(32,33)34/h5-14,17-18H,15-16H2,1-4H3,(H,36,42)/b37-30-.

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

(3Z)-1-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 654.67 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]oxymethyl]phenyl]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 126646577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).