(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea

C17H17F2N3O5S — CID 24851696

About (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea

(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea (PubChem CID 24851696) has the molecular formula C17H17F2N3O5S and a molecular weight of 413.40 g/mol. Its IUPAC name is (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea.

Molecular Properties

• Compound Name: (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea
• PubChem CID: 24851696
• Molecular Formula: C17H17F2N3O5S
• Molecular Weight: 413.40 g/mol
• Exact Mass: 413.09
• IUPAC Name: (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea
• SMILES: Cc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(C)CC2OCCO2)s1
• InChI: InChI=1S/C17H17F2N3O5S/c1-10-8-22(11-3-4-12-13(7-11)27-17(18,19)26-12)16(28-10)20-15(23)21(2)9-14-24-5-6-25-14/h3-4,7-8,14H,5-6,9H2,1-2H3/b20-16-
• InChIKey: XPFDQWTXXNFARB-SILNSSARSA-N
• XLogP: 2.49
• TPSA: 74.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.40
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea?

The IUPAC name of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea (CID 24851696) is (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea.

What is the SMILES notation for (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea?

The canonical SMILES for (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea is Cc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(C)CC2OCCO2)s1.

What is the InChIKey of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea?

The InChIKey is XPFDQWTXXNFARB-SILNSSARSA-N. The full InChI is InChI=1S/C17H17F2N3O5S/c1-10-8-22(11-3-4-12-13(7-11)27-17(18,19)26-12)16(28-10)20-15(23)21(2)9-14-24-5-6-25-14/h3-4,7-8,14H,5-6,9H2,1-2H3/b20-16-.

What are the key properties of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea?

(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea has a molecular weight of 413.40 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea is sourced from PubChem (CID 24851696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).