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

C31H27F5N6O4S — CID 90438672

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

(3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 90438672) has the molecular formula C31H27F5N6O4S and a molecular weight of 674.65 g/mol. Its IUPAC name is (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 90438672
• Molecular Formula: C31H27F5N6O4S
• Molecular Weight: 674.65 g/mol
• Exact Mass: 674.17
• IUPAC Name: (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: COc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=O)NC(F)C(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C31H27F5N6O4S/c1-17(2)23-13-12-22(45-3)14-24(23)42-25(43)15-47-30(42)39-29(44)38-27(33)26(32)18-4-6-19(7-5-18)28-37-16-41(40-28)20-8-10-21(11-9-20)46-31(34,35)36/h4-14,16-17,26-27H,15H2,1-3H3,(H,38,44)/b39-30-
• InChIKey: JTAAUBHZPGODLA-RRCMXBARSA-N
• XLogP: 7.12
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.65
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 90438672) is (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is COc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=O)NC(F)C(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

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

The InChIKey is JTAAUBHZPGODLA-RRCMXBARSA-N. The full InChI is InChI=1S/C31H27F5N6O4S/c1-17(2)23-13-12-22(45-3)14-24(23)42-25(43)15-47-30(42)39-29(44)38-27(33)26(32)18-4-6-19(7-5-18)28-37-16-41(40-28)20-8-10-21(11-9-20)46-31(34,35)36/h4-14,16-17,26-27H,15H2,1-3H3,(H,38,44)/b39-30-.

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

(3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 674.65 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 90438672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).