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

C22H18F2N4O3S — CID 24852053

IUPAC(3Z)-1-benzyl-1-(2-cyanoethyl)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(CCC#N)Cc2ccccc2)s1
InChIInChI=1S/C22H18F2N4O3S/c1-15-13-28(17-8-9-18-19(12-17)31-22(23,24)30-18)21(32-15)26-20(29)27(11-5-10-25)14-16-6-3-2-4-7-16/h2-4,6-9,12-13H,5,11,14H2,1H3/b26-21-
InChIKeyPNLNCXFWZBDYCQ-QLYXXIJNSA-N
MW456.47 g/mol
LogP4.61
Rot. Bonds5

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

(3Z)-1-benzyl-1-(2-cyanoethyl)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea (PubChem CID 24852053) has the molecular formula C22H18F2N4O3S and a molecular weight of 456.47 g/mol. Its IUPAC name is (3Z)-1-benzyl-1-(2-cyanoethyl)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea.

Molecular Properties

Compound Name(3Z)-1-benzyl-1-(2-cyanoethyl)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea
PubChem CID24852053
Molecular FormulaC22H18F2N4O3S
Molecular Weight456.47 g/mol
Exact Mass456.11
IUPAC Name(3Z)-1-benzyl-1-(2-cyanoethyl)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(CCC#N)Cc2ccccc2)s1
InChIInChI=1S/C22H18F2N4O3S/c1-15-13-28(17-8-9-18-19(12-17)31-22(23,24)30-18)21(32-15)26-20(29)27(11-5-10-25)14-16-6-3-2-4-7-16/h2-4,6-9,12-13H,5,11,14H2,1H3/b26-21-
InChIKeyPNLNCXFWZBDYCQ-QLYXXIJNSA-N
XLogP4.61
TPSA79.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3Z)-1-benzyl-1-(2-cyanoethyl)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-1-(2-cyanoethyl)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea?
The IUPAC name of (3Z)-1-benzyl-1-(2-cyanoethyl)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea (CID 24852053) is (3Z)-1-benzyl-1-(2-cyanoethyl)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea.
What is the SMILES notation for (3Z)-1-benzyl-1-(2-cyanoethyl)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea?
The canonical SMILES for (3Z)-1-benzyl-1-(2-cyanoethyl)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea is Cc1cn(-c2ccc3c(c2)OC(F)(F)O3)/c(=N/C(=O)N(CCC#N)Cc2ccccc2)s1.
What is the InChIKey of (3Z)-1-benzyl-1-(2-cyanoethyl)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea?
The InChIKey is PNLNCXFWZBDYCQ-QLYXXIJNSA-N. The full InChI is InChI=1S/C22H18F2N4O3S/c1-15-13-28(17-8-9-18-19(12-17)31-22(23,24)30-18)21(32-15)26-20(29)27(11-5-10-25)14-16-6-3-2-4-7-16/h2-4,6-9,12-13H,5,11,14H2,1H3/b26-21-.
What are the key properties of (3Z)-1-benzyl-1-(2-cyanoethyl)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea?
(3Z)-1-benzyl-1-(2-cyanoethyl)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea has a molecular weight of 456.47 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-1-(2-cyanoethyl)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 24852053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).