2-[4-(4-tert-butylphenyl)-2-(4-chlorophenyl)imino-1,3-thiazol-3-yl]ethanol

C21H23ClN2OS — CID 138392602

IUPAC2-[4-(4-tert-butylphenyl)-2-(4-chlorophenyl)imino-1,3-thiazol-3-yl]ethanol
SMILESCC(C)(C)c1ccc(-c2cs/c(=N\c3ccc(Cl)cc3)n2CCO)cc1
InChIInChI=1S/C21H23ClN2OS/c1-21(2,3)16-6-4-15(5-7-16)19-14-26-20(24(19)12-13-25)23-18-10-8-17(22)9-11-18/h4-11,14,25H,12-13H2,1-3H3/b23-20-
InChIKeyFTAYQRVERVAAHC-ATJXCDBQSA-N
MW386.95 g/mol
LogP5.39
Rot. Bonds4

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

2-[4-(4-tert-butylphenyl)-2-(4-chlorophenyl)imino-1,3-thiazol-3-yl]ethanol (PubChem CID 138392602) has the molecular formula C21H23ClN2OS and a molecular weight of 386.95 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)-2-(4-chlorophenyl)imino-1,3-thiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)-2-(4-chlorophenyl)imino-1,3-thiazol-3-yl]ethanol
PubChem CID138392602
Molecular FormulaC21H23ClN2OS
Molecular Weight386.95 g/mol
Exact Mass386.12
IUPAC Name2-[4-(4-tert-butylphenyl)-2-(4-chlorophenyl)imino-1,3-thiazol-3-yl]ethanol
SMILESCC(C)(C)c1ccc(-c2cs/c(=N\c3ccc(Cl)cc3)n2CCO)cc1
InChIInChI=1S/C21H23ClN2OS/c1-21(2,3)16-6-4-15(5-7-16)19-14-26-20(24(19)12-13-25)23-18-10-8-17(22)9-11-18/h4-11,14,25H,12-13H2,1-3H3/b23-20-
InChIKeyFTAYQRVERVAAHC-ATJXCDBQSA-N
XLogP5.39
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.95
LogP ≤ 55.39
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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Related Compounds

2-[2-(4-chlorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]ethanol
CID 3675136
2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide
CID 21178881
2-[2-(4-chlorophenyl)imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]ethanol
CID 51370288
2-[4-(4-chlorophenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethanol
CID 979063
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
2-[4-(4-chlorophenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]ethanol;hydrobromide
CID 45135380
2-[4-(4-ethylphenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol
CID 4996936
2-[2-(4-ethoxyphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]ethanol
CID 138392628
4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125372
2-[4-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]ethanol
CID 16955782

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)-2-(4-chlorophenyl)imino-1,3-thiazol-3-yl]ethanol?
The IUPAC name of 2-[4-(4-tert-butylphenyl)-2-(4-chlorophenyl)imino-1,3-thiazol-3-yl]ethanol (CID 138392602) is 2-[4-(4-tert-butylphenyl)-2-(4-chlorophenyl)imino-1,3-thiazol-3-yl]ethanol.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)-2-(4-chlorophenyl)imino-1,3-thiazol-3-yl]ethanol?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)-2-(4-chlorophenyl)imino-1,3-thiazol-3-yl]ethanol is CC(C)(C)c1ccc(-c2cs/c(=N\c3ccc(Cl)cc3)n2CCO)cc1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)-2-(4-chlorophenyl)imino-1,3-thiazol-3-yl]ethanol?
The InChIKey is FTAYQRVERVAAHC-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H23ClN2OS/c1-21(2,3)16-6-4-15(5-7-16)19-14-26-20(24(19)12-13-25)23-18-10-8-17(22)9-11-18/h4-11,14,25H,12-13H2,1-3H3/b23-20-.
What are the key properties of 2-[4-(4-tert-butylphenyl)-2-(4-chlorophenyl)imino-1,3-thiazol-3-yl]ethanol?
2-[4-(4-tert-butylphenyl)-2-(4-chlorophenyl)imino-1,3-thiazol-3-yl]ethanol has a molecular weight of 386.95 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)-2-(4-chlorophenyl)imino-1,3-thiazol-3-yl]ethanol is sourced from PubChem (CID 138392602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).