2-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(3-chloro-5-pyrimidin-5-yloxyphenyl)ethanone

C16H11BrClN3O2S — CID 58318789

IUPAC2-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(3-chloro-5-pyrimidin-5-yloxyphenyl)ethanone
SMILESCc1nc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)sc1Br
InChIInChI=1S/C16H11BrClN3O2S/c1-9-16(17)24-15(21-9)5-14(22)10-2-11(18)4-12(3-10)23-13-6-19-8-20-7-13/h2-4,6-8H,5H2,1H3
InChIKeyVUXQDKGUOSHNQT-UHFFFAOYSA-N
MW424.71 g/mol
LogP4.88
Rot. Bonds5

About 2-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(3-chloro-5-pyrimidin-5-yloxyphenyl)ethanone

2-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(3-chloro-5-pyrimidin-5-yloxyphenyl)ethanone (PubChem CID 58318789) has the molecular formula C16H11BrClN3O2S and a molecular weight of 424.71 g/mol. Its IUPAC name is 2-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(3-chloro-5-pyrimidin-5-yloxyphenyl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(3-chloro-5-pyrimidin-5-yloxyphenyl)ethanone
PubChem CID58318789
Molecular FormulaC16H11BrClN3O2S
Molecular Weight424.71 g/mol
Exact Mass422.94
IUPAC Name2-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(3-chloro-5-pyrimidin-5-yloxyphenyl)ethanone
SMILESCc1nc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)sc1Br
InChIInChI=1S/C16H11BrClN3O2S/c1-9-16(17)24-15(21-9)5-14(22)10-2-11(18)4-12(3-10)23-13-6-19-8-20-7-13/h2-4,6-8H,5H2,1H3
InChIKeyVUXQDKGUOSHNQT-UHFFFAOYSA-N
XLogP4.88
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.71
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone
CID 58349291
3-chloro-5-pyrimidin-5-yloxybenzoic acid
CID 67051407
1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[5-fluoro-6-(fluoromethyl)-2-pyridinyl]ethanone
CID 58318884
1-(3-chloro-5-pyridin-3-yloxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone;2-(4-fluoro-2-pyridinyl)-1-(3-methyl-5-pyrimidin-5-yloxyphenyl)ethanone
CID 123892434
1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-ethyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1-fluoroethyl)-1,3-thiazol-2-yl]ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-(4-fluoro-2-pyridinyl)acetyl]-5-pyrimidin-5-yloxybenzonitrile;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(4-methyl-1,3-oxazol-2-yl)ethanone
CID 159619945
2-(6-fluoro-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone
CID 58318837
1-(3-bromo-4-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 82810356
1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58318859
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 115789519
1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 58318762
1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 116582034
2-(5-fluoro-6-methyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone
CID 58349276

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(3-chloro-5-pyrimidin-5-yloxyphenyl)ethanone?
The IUPAC name of 2-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(3-chloro-5-pyrimidin-5-yloxyphenyl)ethanone (CID 58318789) is 2-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(3-chloro-5-pyrimidin-5-yloxyphenyl)ethanone.
What is the SMILES notation for 2-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(3-chloro-5-pyrimidin-5-yloxyphenyl)ethanone?
The canonical SMILES for 2-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(3-chloro-5-pyrimidin-5-yloxyphenyl)ethanone is Cc1nc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)sc1Br.
What is the InChIKey of 2-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(3-chloro-5-pyrimidin-5-yloxyphenyl)ethanone?
The InChIKey is VUXQDKGUOSHNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClN3O2S/c1-9-16(17)24-15(21-9)5-14(22)10-2-11(18)4-12(3-10)23-13-6-19-8-20-7-13/h2-4,6-8H,5H2,1H3.
What are the key properties of 2-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(3-chloro-5-pyrimidin-5-yloxyphenyl)ethanone?
2-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(3-chloro-5-pyrimidin-5-yloxyphenyl)ethanone has a molecular weight of 424.71 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(3-chloro-5-pyrimidin-5-yloxyphenyl)ethanone is sourced from PubChem (CID 58318789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).