1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea

C33H30F3N7O3S — CID 123622494

About 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea

1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea (PubChem CID 123622494) has the molecular formula C33H30F3N7O3S and a molecular weight of 661.71 g/mol. Its IUPAC name is 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea
• PubChem CID: 123622494
• Molecular Formula: C33H30F3N7O3S
• Molecular Weight: 661.71 g/mol
• Exact Mass: 661.21
• IUPAC Name: 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea
• SMILES: COc1ccc(C(C)C)c(N2CCCSC2=NC(=O)N=CC(C#N)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C33H30F3N7O3S/c1-21(2)28-14-13-27(45-3)17-29(28)42-15-4-16-47-32(42)40-31(44)38-19-24(18-37)22-5-7-23(8-6-22)30-39-20-43(41-30)25-9-11-26(12-10-25)46-33(34,35)36/h5-14,17,19-21,24H,4,15-16H2,1-3H3
• InChIKey: LAOPFLVYMCAQOC-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 117.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.71
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea?

The IUPAC name of 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea (CID 123622494) is 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea.

What is the SMILES notation for 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea?

The canonical SMILES for 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea is COc1ccc(C(C)C)c(N2CCCSC2=NC(=O)N=CC(C#N)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea?

The InChIKey is LAOPFLVYMCAQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O3S/c1-21(2)28-14-13-27(45-3)17-29(28)42-15-4-16-47-32(42)40-31(44)38-19-24(18-37)22-5-7-23(8-6-22)30-39-20-43(41-30)25-9-11-26(12-10-25)46-33(34,35)36/h5-14,17,19-21,24H,4,15-16H2,1-3H3.

What are the key properties of 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea?

1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea has a molecular weight of 661.71 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea is sourced from PubChem (CID 123622494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).