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

C20H17F2N3O3S — CID 24852052

IUPAC(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(C)Cc2ccccc2)s1
InChIInChI=1S/C20H17F2N3O3S/c1-13-11-25(15-8-9-16-17(10-15)28-20(21,22)27-16)19(29-13)23-18(26)24(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/b23-19-
InChIKeyNTEMRULQRYFORG-NMWGTECJSA-N
MW417.44 g/mol
LogP4.32
Rot. Bonds3

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

(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea (PubChem CID 24852052) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea.

Molecular Properties

Compound Name(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea
PubChem CID24852052
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(C)Cc2ccccc2)s1
InChIInChI=1S/C20H17F2N3O3S/c1-13-11-25(15-8-9-16-17(10-15)28-20(21,22)27-16)19(29-13)23-18(26)24(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/b23-19-
InChIKeyNTEMRULQRYFORG-NMWGTECJSA-N
XLogP4.32
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea?
The IUPAC name of (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea (CID 24852052) is (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea.
What is the SMILES notation for (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea?
The canonical SMILES for (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea is Cc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(C)Cc2ccccc2)s1.
What is the InChIKey of (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea?
The InChIKey is NTEMRULQRYFORG-NMWGTECJSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c1-13-11-25(15-8-9-16-17(10-15)28-20(21,22)27-16)19(29-13)23-18(26)24(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/b23-19-.
What are the key properties of (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea?
(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea has a molecular weight of 417.44 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea is sourced from PubChem (CID 24852052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).