2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-(2,6-dimethyl-4-pyridinyl)imidazo[2,1-b][1,3]thiazol-3-one

C20H16BrN3O3S — CID 123175285

IUPAC2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-(2,6-dimethyl-4-pyridinyl)imidazo[2,1-b][1,3]thiazol-3-one
SMILESCOc1cc(C=c2sc3nc(-c4cc(C)nc(C)c4)cn3c2=O)cc(Br)c1O
InChIInChI=1S/C20H16BrN3O3S/c1-10-4-13(5-11(2)22-10)15-9-24-19(26)17(28-20(24)23-15)8-12-6-14(21)18(25)16(7-12)27-3/h4-9,25H,1-3H3
InChIKeyAONBQWOQPWIDIN-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.46
Rot. Bonds3

About 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-(2,6-dimethyl-4-pyridinyl)imidazo[2,1-b][1,3]thiazol-3-one

2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-(2,6-dimethyl-4-pyridinyl)imidazo[2,1-b][1,3]thiazol-3-one (PubChem CID 123175285) has the molecular formula C20H16BrN3O3S and a molecular weight of 458.34 g/mol. Its IUPAC name is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-(2,6-dimethyl-4-pyridinyl)imidazo[2,1-b][1,3]thiazol-3-one.

Molecular Properties

Compound Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-(2,6-dimethyl-4-pyridinyl)imidazo[2,1-b][1,3]thiazol-3-one
PubChem CID123175285
Molecular FormulaC20H16BrN3O3S
Molecular Weight458.34 g/mol
Exact Mass457.01
IUPAC Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-(2,6-dimethyl-4-pyridinyl)imidazo[2,1-b][1,3]thiazol-3-one
SMILESCOc1cc(C=c2sc3nc(-c4cc(C)nc(C)c4)cn3c2=O)cc(Br)c1O
InChIInChI=1S/C20H16BrN3O3S/c1-10-4-13(5-11(2)22-10)15-9-24-19(26)17(28-20(24)23-15)8-12-6-14(21)18(25)16(7-12)27-3/h4-9,25H,1-3H3
InChIKeyAONBQWOQPWIDIN-UHFFFAOYSA-N
XLogP3.46
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-3-one
CID 118115577
(2Z)-2-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-one
CID 144572591
(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-3-one
CID 118115259
2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-3-one
CID 123455015
4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid
CID 73295907
(2Z)-2-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-3-one
CID 90040771
(2Z)-6-[4-(3-fluoroazetidine-1-carbonyl)phenyl]-2-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one
CID 118115423
6-(4-chlorophenyl)-2-[[3-(2-fluoroethoxy)-4-hydroxy-5-methoxyphenyl]methylidene]imidazo[2,1-b][1,3]thiazol-3-one
CID 123322197
(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(diethylamino)phenyl]imidazo[2,1-b][1,3]thiazol-3-one
CID 73295739
2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(4-fluoropiperidine-1-carbonyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one
CID 123833387
6-(4-chlorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one
CID 123247235
(2Z)-6-(4-chlorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one
CID 73296806

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-(2,6-dimethyl-4-pyridinyl)imidazo[2,1-b][1,3]thiazol-3-one?
The IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-(2,6-dimethyl-4-pyridinyl)imidazo[2,1-b][1,3]thiazol-3-one (CID 123175285) is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-(2,6-dimethyl-4-pyridinyl)imidazo[2,1-b][1,3]thiazol-3-one.
What is the SMILES notation for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-(2,6-dimethyl-4-pyridinyl)imidazo[2,1-b][1,3]thiazol-3-one?
The canonical SMILES for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-(2,6-dimethyl-4-pyridinyl)imidazo[2,1-b][1,3]thiazol-3-one is COc1cc(C=c2sc3nc(-c4cc(C)nc(C)c4)cn3c2=O)cc(Br)c1O.
What is the InChIKey of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-(2,6-dimethyl-4-pyridinyl)imidazo[2,1-b][1,3]thiazol-3-one?
The InChIKey is AONBQWOQPWIDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3S/c1-10-4-13(5-11(2)22-10)15-9-24-19(26)17(28-20(24)23-15)8-12-6-14(21)18(25)16(7-12)27-3/h4-9,25H,1-3H3.
What are the key properties of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-(2,6-dimethyl-4-pyridinyl)imidazo[2,1-b][1,3]thiazol-3-one?
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-(2,6-dimethyl-4-pyridinyl)imidazo[2,1-b][1,3]thiazol-3-one has a molecular weight of 458.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-(2,6-dimethyl-4-pyridinyl)imidazo[2,1-b][1,3]thiazol-3-one is sourced from PubChem (CID 123175285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).