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

C23H26F2N2O3S — CID 23988621

IUPACN-(2,4-difluorophenyl)-3-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1cc(-c2cs/c(=N\c3ccc(F)cc3F)n2CCC(C)C)cc(OC)c1OC
InChIInChI=1S/C23H26F2N2O3S/c1-14(2)8-9-27-19(15-10-20(28-3)22(30-5)21(11-15)29-4)13-31-23(27)26-18-7-6-16(24)12-17(18)25/h6-7,10-14H,8-9H2,1-5H3/b26-23-
InChIKeyOWGVWGPYTAJARV-RWEWTDSWSA-N
MW448.54 g/mol
LogP5.80
Rot. Bonds8

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

N-(2,4-difluorophenyl)-3-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23988621) has the molecular formula C23H26F2N2O3S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-3-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-3-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
PubChem CID23988621
Molecular FormulaC23H26F2N2O3S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC NameN-(2,4-difluorophenyl)-3-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1cc(-c2cs/c(=N\c3ccc(F)cc3F)n2CCC(C)C)cc(OC)c1OC
InChIInChI=1S/C23H26F2N2O3S/c1-14(2)8-9-27-19(15-10-20(28-3)22(30-5)21(11-15)29-4)13-31-23(27)26-18-7-6-16(24)12-17(18)25/h6-7,10-14H,8-9H2,1-5H3/b26-23-
InChIKeyOWGVWGPYTAJARV-RWEWTDSWSA-N
XLogP5.80
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.80
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)-3-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(2,4-difluorophenyl)-3-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (CID 23988621) is N-(2,4-difluorophenyl)-3-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2,4-difluorophenyl)-3-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(2,4-difluorophenyl)-3-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is COc1cc(-c2cs/c(=N\c3ccc(F)cc3F)n2CCC(C)C)cc(OC)c1OC.
What is the InChIKey of N-(2,4-difluorophenyl)-3-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is OWGVWGPYTAJARV-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H26F2N2O3S/c1-14(2)8-9-27-19(15-10-20(28-3)22(30-5)21(11-15)29-4)13-31-23(27)26-18-7-6-16(24)12-17(18)25/h6-7,10-14H,8-9H2,1-5H3/b26-23-.
What are the key properties of N-(2,4-difluorophenyl)-3-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
N-(2,4-difluorophenyl)-3-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 448.54 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-3-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23988621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).