4-(4-bromophenyl)-3-methyl-5-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine

C19H18BrN3S — CID 87804817

IUPAC4-(4-bromophenyl)-3-methyl-5-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine
SMILESCC(C)=NN=c1sc(-c2ccccc2)c(-c2ccc(Br)cc2)n1C
InChIInChI=1S/C19H18BrN3S/c1-13(2)21-22-19-23(3)17(14-9-11-16(20)12-10-14)18(24-19)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyXYPPSAMYBAXTKQ-UHFFFAOYSA-N
MW400.35 g/mol
LogP5.48
Rot. Bonds3

About 4-(4-bromophenyl)-3-methyl-5-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine

4-(4-bromophenyl)-3-methyl-5-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine (PubChem CID 87804817) has the molecular formula C19H18BrN3S and a molecular weight of 400.35 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-methyl-5-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-methyl-5-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine
PubChem CID87804817
Molecular FormulaC19H18BrN3S
Molecular Weight400.35 g/mol
Exact Mass399.04
IUPAC Name4-(4-bromophenyl)-3-methyl-5-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine
SMILESCC(C)=NN=c1sc(-c2ccccc2)c(-c2ccc(Br)cc2)n1C
InChIInChI=1S/C19H18BrN3S/c1-13(2)21-22-19-23(3)17(14-9-11-16(20)12-10-14)18(24-19)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyXYPPSAMYBAXTKQ-UHFFFAOYSA-N
XLogP5.48
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.35
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-methyl-5-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-bromophenyl)-3-methyl-5-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine (CID 87804817) is 4-(4-bromophenyl)-3-methyl-5-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-bromophenyl)-3-methyl-5-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-bromophenyl)-3-methyl-5-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine is CC(C)=NN=c1sc(-c2ccccc2)c(-c2ccc(Br)cc2)n1C.
What is the InChIKey of 4-(4-bromophenyl)-3-methyl-5-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
The InChIKey is XYPPSAMYBAXTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3S/c1-13(2)21-22-19-23(3)17(14-9-11-16(20)12-10-14)18(24-19)15-7-5-4-6-8-15/h4-12H,1-3H3.
What are the key properties of 4-(4-bromophenyl)-3-methyl-5-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
4-(4-bromophenyl)-3-methyl-5-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine has a molecular weight of 400.35 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-methyl-5-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 87804817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).