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

C21H19F2N3O4S — CID 24851927

IUPAC(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-hydroxyethyl)urea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(CCO)Cc2ccccc2)s1
InChIInChI=1S/C21H19F2N3O4S/c1-14-12-26(16-7-8-17-18(11-16)30-21(22,23)29-17)20(31-14)24-19(28)25(9-10-27)13-15-5-3-2-4-6-15/h2-8,11-12,27H,9-10,13H2,1H3/b24-20-
InChIKeyPTBFXDSGDFDXRD-GFMRDNFCSA-N
MW447.46 g/mol
LogP3.68
Rot. Bonds5

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

(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-hydroxyethyl)urea (PubChem CID 24851927) has the molecular formula C21H19F2N3O4S and a molecular weight of 447.46 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-(2-hydroxyethyl)urea.

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-(2-hydroxyethyl)urea
PubChem CID24851927
Molecular FormulaC21H19F2N3O4S
Molecular Weight447.46 g/mol
Exact Mass447.11
IUPAC Name(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-hydroxyethyl)urea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(CCO)Cc2ccccc2)s1
InChIInChI=1S/C21H19F2N3O4S/c1-14-12-26(16-7-8-17-18(11-16)30-21(22,23)29-17)20(31-14)24-19(28)25(9-10-27)13-15-5-3-2-4-6-15/h2-8,11-12,27H,9-10,13H2,1H3/b24-20-
InChIKeyPTBFXDSGDFDXRD-GFMRDNFCSA-N
XLogP3.68
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(2-hydroxyethyl)urea?
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-(2-hydroxyethyl)urea (CID 24851927) is (3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-hydroxyethyl)urea.
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-(2-hydroxyethyl)urea?
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-(2-hydroxyethyl)urea is Cc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(CCO)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-(2-hydroxyethyl)urea?
The InChIKey is PTBFXDSGDFDXRD-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H19F2N3O4S/c1-14-12-26(16-7-8-17-18(11-16)30-21(22,23)29-17)20(31-14)24-19(28)25(9-10-27)13-15-5-3-2-4-6-15/h2-8,11-12,27H,9-10,13H2,1H3/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-(2-hydroxyethyl)urea?
(3Z)-1-benzyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-(2-hydroxyethyl)urea has a molecular weight of 447.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-hydroxyethyl)urea is sourced from PubChem (CID 24851927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).