(3Z)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea

C22H17F6N3O4S — CID 24852411

About (3Z)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea

(3Z)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea (PubChem CID 24852411) has the molecular formula C22H17F6N3O4S and a molecular weight of 533.45 g/mol. Its IUPAC name is (3Z)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
• PubChem CID: 24852411
• Molecular Formula: C22H17F6N3O4S
• Molecular Weight: 533.45 g/mol
• Exact Mass: 533.08
• IUPAC Name: (3Z)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
• SMILES: Cc1cn(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)/c(=N/C(=O)N(C)Cc2ccc(OC(F)F)cc2)s1
• InChI: InChI=1S/C22H17F6N3O4S/c1-12-10-31(14-5-8-16-17(9-14)35-22(27,28)21(25,26)34-16)20(36-12)29-19(32)30(2)11-13-3-6-15(7-4-13)33-18(23)24/h3-10,18H,11H2,1-2H3/b29-20-
• InChIKey: BJQGOWNKZAZAGI-BRPDVVIDSA-N
• XLogP: 5.56
• TPSA: 65.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.45
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?

The IUPAC name of (3Z)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea (CID 24852411) is (3Z)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea.

What is the SMILES notation for (3Z)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?

The canonical SMILES for (3Z)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea is Cc1cn(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)/c(=N/C(=O)N(C)Cc2ccc(OC(F)F)cc2)s1.

What is the InChIKey of (3Z)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?

The InChIKey is BJQGOWNKZAZAGI-BRPDVVIDSA-N. The full InChI is InChI=1S/C22H17F6N3O4S/c1-12-10-31(14-5-8-16-17(9-14)35-22(27,28)21(25,26)34-16)20(36-12)29-19(32)30(2)11-13-3-6-15(7-4-13)33-18(23)24/h3-10,18H,11H2,1-2H3/b29-20-.

What are the key properties of (3Z)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?

(3Z)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea has a molecular weight of 533.45 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 24852411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).