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

C22H18BrN3S — CID 23908951

IUPAC4-(3-bromophenyl)-3-(1-phenylethyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESCC(c1ccccc1)n1c(-c2cccc(Br)c2)cs/c1=N\c1cccnc1
InChIInChI=1S/C22H18BrN3S/c1-16(17-7-3-2-4-8-17)26-21(18-9-5-10-19(23)13-18)15-27-22(26)25-20-11-6-12-24-14-20/h2-16H,1H3/b25-22-
InChIKeyYBNPTIZUYOIWHD-LVWGJNHUSA-N
MW436.38 g/mol
LogP6.22
Rot. Bonds4

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

4-(3-bromophenyl)-3-(1-phenylethyl)-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 23908951) has the molecular formula C22H18BrN3S and a molecular weight of 436.38 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-(1-phenylethyl)-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-(1-phenylethyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
PubChem CID23908951
Molecular FormulaC22H18BrN3S
Molecular Weight436.38 g/mol
Exact Mass435.04
IUPAC Name4-(3-bromophenyl)-3-(1-phenylethyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESCC(c1ccccc1)n1c(-c2cccc(Br)c2)cs/c1=N\c1cccnc1
InChIInChI=1S/C22H18BrN3S/c1-16(17-7-3-2-4-8-17)26-21(18-9-5-10-19(23)13-18)15-27-22(26)25-20-11-6-12-24-14-20/h2-16H,1H3/b25-22-
InChIKeyYBNPTIZUYOIWHD-LVWGJNHUSA-N
XLogP6.22
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 56.22
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-(1-phenylethyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
The IUPAC name of 4-(3-bromophenyl)-3-(1-phenylethyl)-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 23908951) is 4-(3-bromophenyl)-3-(1-phenylethyl)-N-pyridin-3-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3-bromophenyl)-3-(1-phenylethyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3-bromophenyl)-3-(1-phenylethyl)-N-pyridin-3-yl-1,3-thiazol-2-imine is CC(c1ccccc1)n1c(-c2cccc(Br)c2)cs/c1=N\c1cccnc1.
What is the InChIKey of 4-(3-bromophenyl)-3-(1-phenylethyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
The InChIKey is YBNPTIZUYOIWHD-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H18BrN3S/c1-16(17-7-3-2-4-8-17)26-21(18-9-5-10-19(23)13-18)15-27-22(26)25-20-11-6-12-24-14-20/h2-16H,1H3/b25-22-.
What are the key properties of 4-(3-bromophenyl)-3-(1-phenylethyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
4-(3-bromophenyl)-3-(1-phenylethyl)-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 436.38 g/mol, XLogP of 6.22, 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-(1-phenylethyl)-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23908951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).