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

C21H19F2N3O3S — CID 24851810

IUPAC(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-ethylurea
SMILESCCN(Cc1ccccc1)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C21H19F2N3O3S/c1-3-25(13-15-7-5-4-6-8-15)19(27)24-20-26(12-14(2)30-20)16-9-10-17-18(11-16)29-21(22,23)28-17/h4-12H,3,13H2,1-2H3/b24-20-
InChIKeyFBQVFQYFVYTVEI-GFMRDNFCSA-N
MW431.46 g/mol
LogP4.71
Rot. Bonds4

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

(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-ethylurea (PubChem CID 24851810) has the molecular formula C21H19F2N3O3S and a molecular weight of 431.46 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-ethylurea.

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-ethylurea
PubChem CID24851810
Molecular FormulaC21H19F2N3O3S
Molecular Weight431.46 g/mol
Exact Mass431.11
IUPAC Name(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-ethylurea
SMILESCCN(Cc1ccccc1)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C21H19F2N3O3S/c1-3-25(13-15-7-5-4-6-8-15)19(27)24-20-26(12-14(2)30-20)16-9-10-17-18(11-16)29-21(22,23)28-17/h4-12H,3,13H2,1-2H3/b24-20-
InChIKeyFBQVFQYFVYTVEI-GFMRDNFCSA-N
XLogP4.71
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.71
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-ethylurea?
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-ethylurea (CID 24851810) is (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-ethylurea.
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-ethylurea?
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-ethylurea is CCN(Cc1ccccc1)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2.
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-ethylurea?
The InChIKey is FBQVFQYFVYTVEI-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H19F2N3O3S/c1-3-25(13-15-7-5-4-6-8-15)19(27)24-20-26(12-14(2)30-20)16-9-10-17-18(11-16)29-21(22,23)28-17/h4-12H,3,13H2,1-2H3/b24-20-.
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-ethylurea?
(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-ethylurea has a molecular weight of 431.46 g/mol, XLogP of 4.71, 4 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-ethylurea is sourced from PubChem (CID 24851810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).