2-bromo-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-methoxyphenol

C19H20BrN3O2S — CID 125056023

IUPAC2-bromo-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-methoxyphenol
SMILESCC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(Br)c(O)c(OC)c3)N21
InChIInChI=1S/C19H20BrN3O2S/c1-3-12-10-26-19-22-16(14-6-4-5-7-21-14)17(23(12)19)11-8-13(20)18(24)15(9-11)25-2/h4-9,12,16-17,24H,3,10H2,1-2H3/t12-,16+,17+/m1/s1
InChIKeyUASQWRPMOHMDHC-DQYPLSBCSA-N
MW434.36 g/mol
LogP4.54
Rot. Bonds4

About 2-bromo-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-methoxyphenol

2-bromo-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-methoxyphenol (PubChem CID 125056023) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 2-bromo-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-methoxyphenol
PubChem CID125056023
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Name2-bromo-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-methoxyphenol
SMILESCC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(Br)c(O)c(OC)c3)N21
InChIInChI=1S/C19H20BrN3O2S/c1-3-12-10-26-19-22-16(14-6-4-5-7-21-14)17(23(12)19)11-8-13(20)18(24)15(9-11)25-2/h4-9,12,16-17,24H,3,10H2,1-2H3/t12-,16+,17+/m1/s1
InChIKeyUASQWRPMOHMDHC-DQYPLSBCSA-N
XLogP4.54
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-methoxyphenol (CID 125056023) is 2-bromo-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-methoxyphenol is CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(Br)c(O)c(OC)c3)N21.
What is the InChIKey of 2-bromo-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-methoxyphenol?
The InChIKey is UASQWRPMOHMDHC-DQYPLSBCSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-3-12-10-26-19-22-16(14-6-4-5-7-21-14)17(23(12)19)11-8-13(20)18(24)15(9-11)25-2/h4-9,12,16-17,24H,3,10H2,1-2H3/t12-,16+,17+/m1/s1.
What are the key properties of 2-bromo-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-methoxyphenol?
2-bromo-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-methoxyphenol has a molecular weight of 434.36 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-methoxyphenol is sourced from PubChem (CID 125056023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).