4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine

C18H18BrN3S — CID 23736496

IUPAC4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESCC(C)Cn1c(-c2cccc(Br)c2)cs/c1=N\c1cccnc1
InChIInChI=1S/C18H18BrN3S/c1-13(2)11-22-17(14-5-3-6-15(19)9-14)12-23-18(22)21-16-7-4-8-20-10-16/h3-10,12-13H,11H2,1-2H3/b21-18-
InChIKeyJLGAZJBRATZXLR-UZYVYHOESA-N
MW388.33 g/mol
LogP5.26
Rot. Bonds4

About 4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine

4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 23736496) has the molecular formula C18H18BrN3S and a molecular weight of 388.33 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
PubChem CID23736496
Molecular FormulaC18H18BrN3S
Molecular Weight388.33 g/mol
Exact Mass387.04
IUPAC Name4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESCC(C)Cn1c(-c2cccc(Br)c2)cs/c1=N\c1cccnc1
InChIInChI=1S/C18H18BrN3S/c1-13(2)11-22-17(14-5-3-6-15(19)9-14)12-23-18(22)21-16-7-4-8-20-10-16/h3-10,12-13H,11H2,1-2H3/b21-18-
InChIKeyJLGAZJBRATZXLR-UZYVYHOESA-N
XLogP5.26
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.33
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
The IUPAC name of 4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 23736496) is 4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine is CC(C)Cn1c(-c2cccc(Br)c2)cs/c1=N\c1cccnc1.
What is the InChIKey of 4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
The InChIKey is JLGAZJBRATZXLR-UZYVYHOESA-N. The full InChI is InChI=1S/C18H18BrN3S/c1-13(2)11-22-17(14-5-3-6-15(19)9-14)12-23-18(22)21-16-7-4-8-20-10-16/h3-10,12-13H,11H2,1-2H3/b21-18-.
What are the key properties of 4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 388.33 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23736496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).