2-bromo-6-ethoxy-4-[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenol

C22H22BrN3O2S — CID 145124160

IUPAC2-bromo-6-ethoxy-4-[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenol
SMILESCCOc1cc(/C=C(\c2nc(C)cs2)C2Nc3ccccc3N2C)cc(Br)c1O
InChIInChI=1S/C22H22BrN3O2S/c1-4-28-19-11-14(10-16(23)20(19)27)9-15(22-24-13(2)12-29-22)21-25-17-7-5-6-8-18(17)26(21)3/h5-12,21,25,27H,4H2,1-3H3/b15-9-
InChIKeyRSLILPGDZCBZDW-DHDCSXOGSA-N
MW472.41 g/mol
LogP5.75
Rot. Bonds5

About 2-bromo-6-ethoxy-4-[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenol

2-bromo-6-ethoxy-4-[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenol (PubChem CID 145124160) has the molecular formula C22H22BrN3O2S and a molecular weight of 472.41 g/mol. Its IUPAC name is 2-bromo-6-ethoxy-4-[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenol.

Molecular Properties

Compound Name2-bromo-6-ethoxy-4-[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenol
PubChem CID145124160
Molecular FormulaC22H22BrN3O2S
Molecular Weight472.41 g/mol
Exact Mass471.06
IUPAC Name2-bromo-6-ethoxy-4-[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenol
SMILESCCOc1cc(/C=C(\c2nc(C)cs2)C2Nc3ccccc3N2C)cc(Br)c1O
InChIInChI=1S/C22H22BrN3O2S/c1-4-28-19-11-14(10-16(23)20(19)27)9-15(22-24-13(2)12-29-22)21-25-17-7-5-6-8-18(17)26(21)3/h5-12,21,25,27H,4H2,1-3H3/b15-9-
InChIKeyRSLILPGDZCBZDW-DHDCSXOGSA-N
XLogP5.75
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 136873998
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126259408
4-(1,3-benzothiazol-2-yl)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)pent-4-enoic acid
CID 4035226
(E)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 136912650
(Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136926689
2-bromo-6-ethoxy-4-[(Z)-[(1-methylbenzimidazol-2-yl)hydrazinylidene]methyl]phenol
CID 137031252
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3938732
2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenol
CID 4155437
(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382219
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5431376
(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135697115
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 135827347

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-ethoxy-4-[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenol?
The IUPAC name of 2-bromo-6-ethoxy-4-[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenol (CID 145124160) is 2-bromo-6-ethoxy-4-[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenol.
What is the SMILES notation for 2-bromo-6-ethoxy-4-[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenol?
The canonical SMILES for 2-bromo-6-ethoxy-4-[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenol is CCOc1cc(/C=C(\c2nc(C)cs2)C2Nc3ccccc3N2C)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-ethoxy-4-[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenol?
The InChIKey is RSLILPGDZCBZDW-DHDCSXOGSA-N. The full InChI is InChI=1S/C22H22BrN3O2S/c1-4-28-19-11-14(10-16(23)20(19)27)9-15(22-24-13(2)12-29-22)21-25-17-7-5-6-8-18(17)26(21)3/h5-12,21,25,27H,4H2,1-3H3/b15-9-.
What are the key properties of 2-bromo-6-ethoxy-4-[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenol?
2-bromo-6-ethoxy-4-[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenol has a molecular weight of 472.41 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-ethoxy-4-[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenol is sourced from PubChem (CID 145124160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).