2-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]phenol;4-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol;4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol

C49H42FN3O3S3 — CID 158279125

IUPAC2-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]phenol;4-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol;4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol
SMILESCC(C)(C)c1csc(/C=C/c2ccccc2O)n1.Oc1ccc(/C=C/c2nc(-c3ccc(F)cc3)cs2)cc1.Oc1ccc(/C=C/c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C17H12FNOS.C17H13NOS.C15H17NOS/c18-14-6-4-13(5-7-14)16-11-21-17(19-16)10-3-12-1-8-15(20)9-2-12;19-15-9-6-13(7-10-15)8-11-17-18-16(12-20-17)14-4-2-1-3-5-14;1-15(2,3)13-10-18-14(16-13)9-8-11-6-4-5-7-12(11)17/h1-11,20H;1-12,19H;4-10,17H,1-3H3/b10-3+;11-8+;9-8+
InChIKeyGJZJMYYYVQVRLJ-HFGIIADPSA-N
MW836.09 g/mol
LogP13.83
Rot. Bonds8

About 2-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]phenol;4-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol;4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol

2-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]phenol;4-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol;4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol (PubChem CID 158279125) has the molecular formula C49H42FN3O3S3 and a molecular weight of 836.09 g/mol. Its IUPAC name is 2-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]phenol;4-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol;4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol.

Molecular Properties

Compound Name2-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]phenol;4-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol;4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol
PubChem CID158279125
Molecular FormulaC49H42FN3O3S3
Molecular Weight836.09 g/mol
Exact Mass835.24
IUPAC Name2-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]phenol;4-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol;4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol
SMILESCC(C)(C)c1csc(/C=C/c2ccccc2O)n1.Oc1ccc(/C=C/c2nc(-c3ccc(F)cc3)cs2)cc1.Oc1ccc(/C=C/c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C17H12FNOS.C17H13NOS.C15H17NOS/c18-14-6-4-13(5-7-14)16-11-21-17(19-16)10-3-12-1-8-15(20)9-2-12;19-15-9-6-13(7-10-15)8-11-17-18-16(12-20-17)14-4-2-1-3-5-14;1-15(2,3)13-10-18-14(16-13)9-8-11-6-4-5-7-12(11)17/h1-11,20H;1-12,19H;4-10,17H,1-3H3/b10-3+;11-8+;9-8+
InChIKeyGJZJMYYYVQVRLJ-HFGIIADPSA-N
XLogP13.83
TPSA99.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.09
LogP ≤ 513.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]phenol;4-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol;4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]phenol;4-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol;4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol?
The IUPAC name of 2-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]phenol;4-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol;4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol (CID 158279125) is 2-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]phenol;4-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol;4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol.
What is the SMILES notation for 2-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]phenol;4-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol;4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol?
The canonical SMILES for 2-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]phenol;4-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol;4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol is CC(C)(C)c1csc(/C=C/c2ccccc2O)n1.Oc1ccc(/C=C/c2nc(-c3ccc(F)cc3)cs2)cc1.Oc1ccc(/C=C/c2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of 2-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]phenol;4-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol;4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol?
The InChIKey is GJZJMYYYVQVRLJ-HFGIIADPSA-N. The full InChI is InChI=1S/C17H12FNOS.C17H13NOS.C15H17NOS/c18-14-6-4-13(5-7-14)16-11-21-17(19-16)10-3-12-1-8-15(20)9-2-12;19-15-9-6-13(7-10-15)8-11-17-18-16(12-20-17)14-4-2-1-3-5-14;1-15(2,3)13-10-18-14(16-13)9-8-11-6-4-5-7-12(11)17/h1-11,20H;1-12,19H;4-10,17H,1-3H3/b10-3+;11-8+;9-8+.
What are the key properties of 2-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]phenol;4-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol;4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol?
2-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]phenol;4-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol;4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol has a molecular weight of 836.09 g/mol, XLogP of 13.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]phenol;4-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol;4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol is sourced from PubChem (CID 158279125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).