3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine

C22H17BrN2S — CID 5236972

IUPAC3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine
SMILESBrc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H17BrN2S/c23-19-13-11-18(12-14-19)21-16-26-22(24-20-9-5-2-6-10-20)25(21)15-17-7-3-1-4-8-17/h1-14,16H,15H2/b24-22-
InChIKeyNOBABJIHIKGQQB-GYHWCHFESA-N
MW421.36 g/mol
LogP6.26
Rot. Bonds4

About 3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine

3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine (PubChem CID 5236972) has the molecular formula C22H17BrN2S and a molecular weight of 421.36 g/mol. Its IUPAC name is 3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine
PubChem CID5236972
Molecular FormulaC22H17BrN2S
Molecular Weight421.36 g/mol
Exact Mass420.03
IUPAC Name3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine
SMILESBrc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H17BrN2S/c23-19-13-11-18(12-14-19)21-16-26-22(24-20-9-5-2-6-10-20)25(21)15-17-7-3-1-4-8-17/h1-14,16H,15H2/b24-22-
InChIKeyNOBABJIHIKGQQB-GYHWCHFESA-N
XLogP6.26
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.36
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine (CID 5236972) is 3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine is Brc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine?
The InChIKey is NOBABJIHIKGQQB-GYHWCHFESA-N. The full InChI is InChI=1S/C22H17BrN2S/c23-19-13-11-18(12-14-19)21-16-26-22(24-20-9-5-2-6-10-20)25(21)15-17-7-3-1-4-8-17/h1-14,16H,15H2/b24-22-.
What are the key properties of 3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine?
3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 421.36 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-bromophenyl)-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 5236972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).