N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine

C24H21F2N3O2S — CID 23735822

IUPACN-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3F)n2CCc2ccccn2)c1
InChIInChI=1S/C24H21F2N3O2S/c1-30-18-7-9-23(31-2)19(14-18)22-15-32-24(28-21-8-6-16(25)13-20(21)26)29(22)12-10-17-5-3-4-11-27-17/h3-9,11,13-15H,10,12H2,1-2H3/b28-24-
InChIKeyUBJRCDGLBCLODE-COOPMVRXSA-N
MW453.51 g/mol
LogP5.38
Rot. Bonds7

About N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine

N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine (PubChem CID 23735822) has the molecular formula C24H21F2N3O2S and a molecular weight of 453.51 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine
PubChem CID23735822
Molecular FormulaC24H21F2N3O2S
Molecular Weight453.51 g/mol
Exact Mass453.13
IUPAC NameN-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3F)n2CCc2ccccn2)c1
InChIInChI=1S/C24H21F2N3O2S/c1-30-18-7-9-23(31-2)19(14-18)22-15-32-24(28-21-8-6-16(25)13-20(21)26)29(22)12-10-17-5-3-4-11-27-17/h3-9,11,13-15H,10,12H2,1-2H3/b28-24-
InChIKeyUBJRCDGLBCLODE-COOPMVRXSA-N
XLogP5.38
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.38
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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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine (CID 23735822) is N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine is COc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3F)n2CCc2ccccn2)c1.
What is the InChIKey of N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine?
The InChIKey is UBJRCDGLBCLODE-COOPMVRXSA-N. The full InChI is InChI=1S/C24H21F2N3O2S/c1-30-18-7-9-23(31-2)19(14-18)22-15-32-24(28-21-8-6-16(25)13-20(21)26)29(22)12-10-17-5-3-4-11-27-17/h3-9,11,13-15H,10,12H2,1-2H3/b28-24-.
What are the key properties of N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine?
N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine has a molecular weight of 453.51 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23735822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).