3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

C24H31N3O3S — CID 23964269

IUPAC3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1cc(-c2cs/c(=N\c3cccnc3)n2C(C)CCC(C)C)cc(OC)c1OC
InChIInChI=1S/C24H31N3O3S/c1-16(2)9-10-17(3)27-20(15-31-24(27)26-19-8-7-11-25-14-19)18-12-21(28-4)23(30-6)22(13-18)29-5/h7-8,11-17H,9-10H2,1-6H3/b26-24-
InChIKeyBHOLCPQVHBTORE-LCUIJRPUSA-N
MW441.60 g/mol
LogP5.87
Rot. Bonds9

About 3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23964269) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
PubChem CID23964269
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1cc(-c2cs/c(=N\c3cccnc3)n2C(C)CCC(C)C)cc(OC)c1OC
InChIInChI=1S/C24H31N3O3S/c1-16(2)9-10-17(3)27-20(15-31-24(27)26-19-8-7-11-25-14-19)18-12-21(28-4)23(30-6)22(13-18)29-5/h7-8,11-17H,9-10H2,1-6H3/b26-24-
InChIKeyBHOLCPQVHBTORE-LCUIJRPUSA-N
XLogP5.87
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine with MolForge

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Related Compounds

4-phenyl-3-(4-phenylbutan-2-yl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23932436
4-(6-methoxynaphthalen-2-yl)-3-propan-2-yl-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23904413
6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 23905787
4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23736496
3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23854073
4-(3-bromophenyl)-3-(1-phenylethyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23908951
4-(2,5-dimethoxyphenyl)-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23936246
N-(2,4-difluorophenyl)-3-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23988621
3-(3,4,5-trimethoxyphenyl)pyridine
CID 141070241
4-(2,4-dimethoxyphenyl)-N-pyridin-3-yl-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23823582
4-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23737102
3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23993153

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (CID 23964269) is 3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is COc1cc(-c2cs/c(=N\c3cccnc3)n2C(C)CCC(C)C)cc(OC)c1OC.
What is the InChIKey of 3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is BHOLCPQVHBTORE-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-16(2)9-10-17(3)27-20(15-31-24(27)26-19-8-7-11-25-14-19)18-12-21(28-4)23(30-6)22(13-18)29-5/h7-8,11-17H,9-10H2,1-6H3/b26-24-.
What are the key properties of 3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 441.60 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylhexan-2-yl)-N-pyridin-3-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23964269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).