4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide

C19H18BrClN2S — CID 45125372

IUPAC4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\c1ccc(C)cc1
InChIInChI=1S/C19H17ClN2S.BrH/c1-3-12-22-18(15-6-8-16(20)9-7-15)13-23-19(22)21-17-10-4-14(2)5-11-17;/h3-11,13H,1,12H2,2H3;1H/b21-19-;
InChIKeyUGGVFBBBDOYJMG-WQGAEACMSA-N
MW421.79 g/mol
LogP6.17
Rot. Bonds4

About 4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide

4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 45125372) has the molecular formula C19H18BrClN2S and a molecular weight of 421.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
PubChem CID45125372
Molecular FormulaC19H18BrClN2S
Molecular Weight421.79 g/mol
Exact Mass420.01
IUPAC Name4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\c1ccc(C)cc1
InChIInChI=1S/C19H17ClN2S.BrH/c1-3-12-22-18(15-6-8-16(20)9-7-15)13-23-19(22)21-17-10-4-14(2)5-11-17;/h3-11,13H,1,12H2,2H3;1H/b21-19-;
InChIKeyUGGVFBBBDOYJMG-WQGAEACMSA-N
XLogP6.17
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.79
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide (CID 45125372) is 4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide is Br.C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\c1ccc(C)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is UGGVFBBBDOYJMG-WQGAEACMSA-N. The full InChI is InChI=1S/C19H17ClN2S.BrH/c1-3-12-22-18(15-6-8-16(20)9-7-15)13-23-19(22)21-17-10-4-14(2)5-11-17;/h3-11,13H,1,12H2,2H3;1H/b21-19-;.
What are the key properties of 4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide?
4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 421.79 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 45125372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).