2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide

C18H17BrClN2O2S- — CID 21178881

IUPAC2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide
SMILESCOc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2CCO)cc1.[Br-]
InChIInChI=1S/C18H17ClN2O2S.BrH/c1-23-16-8-6-15(7-9-16)20-18-21(10-11-22)17(12-24-18)13-2-4-14(19)5-3-13;/h2-9,12,22H,10-11H2,1H3;1H/p-1/b20-18-;
InChIKeyGYHCLXUAWZYIOX-GQQUDWLYSA-M
MW440.77 g/mol
LogP1.11
Rot. Bonds5

About 2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide

2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide (PubChem CID 21178881) has the molecular formula C18H17BrClN2O2S- and a molecular weight of 440.77 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide
PubChem CID21178881
Molecular FormulaC18H17BrClN2O2S-
Molecular Weight440.77 g/mol
Exact Mass438.99
IUPAC Name2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide
SMILESCOc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2CCO)cc1.[Br-]
InChIInChI=1S/C18H17ClN2O2S.BrH/c1-23-16-8-6-15(7-9-16)20-18-21(10-11-22)17(12-24-18)13-2-4-14(19)5-3-13;/h2-9,12,22H,10-11H2,1H3;1H/p-1/b20-18-;
InChIKeyGYHCLXUAWZYIOX-GQQUDWLYSA-M
XLogP1.11
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.77
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chlorophenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethanol
CID 979063
2-[2-(4-chlorophenyl)imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]ethanol
CID 51370288
2-[4-(4-tert-butylphenyl)-2-(4-chlorophenyl)imino-1,3-thiazol-3-yl]ethanol
CID 138392602
2-[2-(4-chlorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]ethanol
CID 3675136
2-[2-(4-ethoxyphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]ethanol
CID 138392628
2-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]ethanol
CID 3665554
4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 3432436
4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
CID 7720864
2-[4-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]ethanol
CID 16955782
2-[2-(3-chlorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]ethanol
CID 755123
N,4-bis(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-imine;hydrobromide
CID 45125365
2-[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]ethanol
CID 695761

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide (CID 21178881) is 2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide is COc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2CCO)cc1.[Br-].
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide?
The InChIKey is GYHCLXUAWZYIOX-GQQUDWLYSA-M. The full InChI is InChI=1S/C18H17ClN2O2S.BrH/c1-23-16-8-6-15(7-9-16)20-18-21(10-11-22)17(12-24-18)13-2-4-14(19)5-3-13;/h2-9,12,22H,10-11H2,1H3;1H/p-1/b20-18-;.
What are the key properties of 2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide?
2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide has a molecular weight of 440.77 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide is sourced from PubChem (CID 21178881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).