(1Z)-1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea

C28H24F3N7O3S — CID 134413534

About (1Z)-1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea

(1Z)-1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea (PubChem CID 134413534) has the molecular formula C28H24F3N7O3S and a molecular weight of 595.61 g/mol. Its IUPAC name is (1Z)-1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
• PubChem CID: 134413534
• Molecular Formula: C28H24F3N7O3S
• Molecular Weight: 595.61 g/mol
• Exact Mass: 595.16
• IUPAC Name: (1Z)-1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
• SMILES: COc1ccc(N2CCS/C2=N\C(=O)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C28H24F3N7O3S/c1-18-15-23(40-2)11-12-24(18)37-13-14-42-27(37)34-26(39)35-33-16-19-3-5-20(6-4-19)25-32-17-38(36-25)21-7-9-22(10-8-21)41-28(29,30)31/h3-12,15-17H,13-14H2,1-2H3,(H,35,39)/b33-16+,34-27-
• InChIKey: AVXNHDBUTSAJRC-BNXCIZSKSA-N
• XLogP: 5.80
• TPSA: 106.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.61
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea?

The IUPAC name of (1Z)-1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea (CID 134413534) is (1Z)-1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea.

What is the SMILES notation for (1Z)-1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea?

The canonical SMILES for (1Z)-1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea is COc1ccc(N2CCS/C2=N\C(=O)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

What is the InChIKey of (1Z)-1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea?

The InChIKey is AVXNHDBUTSAJRC-BNXCIZSKSA-N. The full InChI is InChI=1S/C28H24F3N7O3S/c1-18-15-23(40-2)11-12-24(18)37-13-14-42-27(37)34-26(39)35-33-16-19-3-5-20(6-4-19)25-32-17-38(36-25)21-7-9-22(10-8-21)41-28(29,30)31/h3-12,15-17H,13-14H2,1-2H3,(H,35,39)/b33-16+,34-27-.

What are the key properties of (1Z)-1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea?

(1Z)-1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea has a molecular weight of 595.61 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea is sourced from PubChem (CID 134413534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).