3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

C22H24F2N2O3S — CID 23854073

IUPAC3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCCC(C)n1c(-c2cc(OC)c(OC)c(OC)c2)cs/c1=N\c1ccc(F)cc1F
InChIInChI=1S/C22H24F2N2O3S/c1-6-13(2)26-18(14-9-19(27-3)21(29-5)20(10-14)28-4)12-30-22(26)25-17-8-7-15(23)11-16(17)24/h7-13H,6H2,1-5H3/b25-22-
InChIKeyHZSFXCFUFLMLGU-LVWGJNHUSA-N
MW434.51 g/mol
LogP5.72
Rot. Bonds7

About 3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23854073) has the molecular formula C22H24F2N2O3S and a molecular weight of 434.51 g/mol. Its IUPAC name is 3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
PubChem CID23854073
Molecular FormulaC22H24F2N2O3S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCCC(C)n1c(-c2cc(OC)c(OC)c(OC)c2)cs/c1=N\c1ccc(F)cc1F
InChIInChI=1S/C22H24F2N2O3S/c1-6-13(2)26-18(14-9-19(27-3)21(29-5)20(10-14)28-4)12-30-22(26)25-17-8-7-15(23)11-16(17)24/h7-13H,6H2,1-5H3/b25-22-
InChIKeyHZSFXCFUFLMLGU-LVWGJNHUSA-N
XLogP5.72
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluorophenyl)-3-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23988621
3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23964269
N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 23763008
3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23993153
2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135709905
N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 135759349
N-(2-fluorophenyl)-3-pentan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23936223
4-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1,3-thiazol-2-imine
CID 5182240
5-(4-fluorophenyl)-1,2,3-trimethoxybenzene
CID 45156545
N-(4-chloro-3-fluorophenyl)-3-(furan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23857350
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline
CID 6905852
(E)-3-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-imine
CID 6906394

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (CID 23854073) is 3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is CCC(C)n1c(-c2cc(OC)c(OC)c(OC)c2)cs/c1=N\c1ccc(F)cc1F.
What is the InChIKey of 3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is HZSFXCFUFLMLGU-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H24F2N2O3S/c1-6-13(2)26-18(14-9-19(27-3)21(29-5)20(10-14)28-4)12-30-22(26)25-17-8-7-15(23)11-16(17)24/h7-13H,6H2,1-5H3/b25-22-.
What are the key properties of 3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 434.51 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23854073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).