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

C14H13F2N3O3S — CID 23642325

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

(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1,1-dimethylurea (PubChem CID 23642325) has the molecular formula C14H13F2N3O3S and a molecular weight of 341.34 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-dimethylurea.

Molecular Properties

• Compound Name: (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1,1-dimethylurea
• PubChem CID: 23642325
• Molecular Formula: C14H13F2N3O3S
• Molecular Weight: 341.34 g/mol
• Exact Mass: 341.06
• IUPAC Name: (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1,1-dimethylurea
• SMILES: Cc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(C)C)s1
• InChI: InChI=1S/C14H13F2N3O3S/c1-8-7-19(13(23-8)17-12(20)18(2)3)9-4-5-10-11(6-9)22-14(15,16)21-10/h4-7H,1-3H3/b17-13-
• InChIKey: SOBLHXXEKAOQSJ-LGMDPLHJSA-N
• XLogP: 2.75
• TPSA: 56.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.34
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-dimethylurea?

The IUPAC name of (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1,1-dimethylurea (CID 23642325) is (3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1,1-dimethylurea.

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-dimethylurea?

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

The InChIKey is SOBLHXXEKAOQSJ-LGMDPLHJSA-N. The full InChI is InChI=1S/C14H13F2N3O3S/c1-8-7-19(13(23-8)17-12(20)18(2)3)9-4-5-10-11(6-9)22-14(15,16)21-10/h4-7H,1-3H3/b17-13-.

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-dimethylurea?

(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1,1-dimethylurea has a molecular weight of 341.34 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 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-dimethylurea is sourced from PubChem (CID 23642325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).