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

C23H23F2N3O3S — CID 24851926

IUPAC(3Z)-1-benzyl-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea
SMILESCCCCN(Cc1ccccc1)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H23F2N3O3S/c1-3-4-12-27(15-17-8-6-5-7-9-17)21(29)26-22-28(14-16(2)32-22)18-10-11-19-20(13-18)31-23(24,25)30-19/h5-11,13-14H,3-4,12,15H2,1-2H3/b26-22-
InChIKeyLNBFGGOMQHHOLT-ROMGYVFFSA-N
MW459.52 g/mol
LogP5.49
Rot. Bonds6

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

(3Z)-1-benzyl-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea (PubChem CID 24851926) has the molecular formula C23H23F2N3O3S and a molecular weight of 459.52 g/mol. Its IUPAC name is (3Z)-1-benzyl-1-butyl-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-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea
PubChem CID24851926
Molecular FormulaC23H23F2N3O3S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC Name(3Z)-1-benzyl-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea
SMILESCCCCN(Cc1ccccc1)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H23F2N3O3S/c1-3-4-12-27(15-17-8-6-5-7-9-17)21(29)26-22-28(14-16(2)32-22)18-10-11-19-20(13-18)31-23(24,25)30-19/h5-11,13-14H,3-4,12,15H2,1-2H3/b26-22-
InChIKeyLNBFGGOMQHHOLT-ROMGYVFFSA-N
XLogP5.49
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-1-butyl-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-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea (CID 24851926) is (3Z)-1-benzyl-1-butyl-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-butyl-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-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea is CCCCN(Cc1ccccc1)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (3Z)-1-benzyl-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea?
The InChIKey is LNBFGGOMQHHOLT-ROMGYVFFSA-N. The full InChI is InChI=1S/C23H23F2N3O3S/c1-3-4-12-27(15-17-8-6-5-7-9-17)21(29)26-22-28(14-16(2)32-22)18-10-11-19-20(13-18)31-23(24,25)30-19/h5-11,13-14H,3-4,12,15H2,1-2H3/b26-22-.
What are the key properties of (3Z)-1-benzyl-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea?
(3Z)-1-benzyl-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea has a molecular weight of 459.52 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 24851926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).