1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone

C19H18BrN3O2S2 — CID 112811827

IUPAC1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone
SMILESCOc1ccc(Br)cc1-c1nc(CSc2nc(C)nc(C)c2C(C)=O)cs1
InChIInChI=1S/C19H18BrN3O2S2/c1-10-17(11(2)24)19(22-12(3)21-10)27-9-14-8-26-18(23-14)15-7-13(20)5-6-16(15)25-4/h5-8H,9H2,1-4H3
InChIKeyRWUJQKBHUMKZHR-UHFFFAOYSA-N
MW464.41 g/mol
LogP5.48
Rot. Bonds6

About 1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone

1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone (PubChem CID 112811827) has the molecular formula C19H18BrN3O2S2 and a molecular weight of 464.41 g/mol. Its IUPAC name is 1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone
PubChem CID112811827
Molecular FormulaC19H18BrN3O2S2
Molecular Weight464.41 g/mol
Exact Mass463.00
IUPAC Name1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone
SMILESCOc1ccc(Br)cc1-c1nc(CSc2nc(C)nc(C)c2C(C)=O)cs1
InChIInChI=1S/C19H18BrN3O2S2/c1-10-17(11(2)24)19(22-12(3)21-10)27-9-14-8-26-18(23-14)15-7-13(20)5-6-16(15)25-4/h5-8H,9H2,1-4H3
InChIKeyRWUJQKBHUMKZHR-UHFFFAOYSA-N
XLogP5.48
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-bromo-2-methoxyphenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazole
CID 2536629
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CID 116888272
3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid
CID 119911824
2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16542321
2-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 116888128
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
CID 16523986
dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate
CID 16571362
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 6-methylpyridine-3-carboxylate
CID 31604302
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate
CID 33107417
4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzaldehyde
CID 27211250
2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole
CID 18226999
N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 60671972

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone (CID 112811827) is 1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone is COc1ccc(Br)cc1-c1nc(CSc2nc(C)nc(C)c2C(C)=O)cs1.
What is the InChIKey of 1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone?
The InChIKey is RWUJQKBHUMKZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S2/c1-10-17(11(2)24)19(22-12(3)21-10)27-9-14-8-26-18(23-14)15-7-13(20)5-6-16(15)25-4/h5-8H,9H2,1-4H3.
What are the key properties of 1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone?
1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone has a molecular weight of 464.41 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 112811827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).