2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide

C19H20BrClN2OS — CID 45135380

IUPAC2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide
SMILESBr.Cc1cccc(/N=c2\scc(-c3ccc(Cl)cc3)n2CCO)c1C
InChIInChI=1S/C19H19ClN2OS.BrH/c1-13-4-3-5-17(14(13)2)21-19-22(10-11-23)18(12-24-19)15-6-8-16(20)9-7-15;/h3-9,12,23H,10-11H2,1-2H3;1H/b21-19-;
InChIKeyKNJWSQZKJCMCRF-WQGAEACMSA-N
MW439.81 g/mol
LogP5.29
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide

2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide (PubChem CID 45135380) has the molecular formula C19H20BrClN2OS and a molecular weight of 439.81 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide
PubChem CID45135380
Molecular FormulaC19H20BrClN2OS
Molecular Weight439.81 g/mol
Exact Mass438.02
IUPAC Name2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide
SMILESBr.Cc1cccc(/N=c2\scc(-c3ccc(Cl)cc3)n2CCO)c1C
InChIInChI=1S/C19H19ClN2OS.BrH/c1-13-4-3-5-17(14(13)2)21-19-22(10-11-23)18(12-24-19)15-6-8-16(20)9-7-15;/h3-9,12,23H,10-11H2,1-2H3;1H/b21-19-;
InChIKeyKNJWSQZKJCMCRF-WQGAEACMSA-N
XLogP5.29
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.81
LogP ≤ 55.29
H-Bond Donors ≤ 51
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 2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide (CID 45135380) is 2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide is Br.Cc1cccc(/N=c2\scc(-c3ccc(Cl)cc3)n2CCO)c1C.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide?
The InChIKey is KNJWSQZKJCMCRF-WQGAEACMSA-N. The full InChI is InChI=1S/C19H19ClN2OS.BrH/c1-13-4-3-5-17(14(13)2)21-19-22(10-11-23)18(12-24-19)15-6-8-16(20)9-7-15;/h3-9,12,23H,10-11H2,1-2H3;1H/b21-19-;.
What are the key properties of 2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide?
2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide has a molecular weight of 439.81 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide is sourced from PubChem (CID 45135380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).