4-[[2-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]phenoxy]methyl]benzoic acid

C26H25N3O3S — CID 125050948

IUPAC4-[[2-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]phenoxy]methyl]benzoic acid
SMILESCC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccccc3OCc3ccc(C(=O)O)cc3)N21
InChIInChI=1S/C26H25N3O3S/c1-2-19-16-33-26-28-23(21-8-5-6-14-27-21)24(29(19)26)20-7-3-4-9-22(20)32-15-17-10-12-18(13-11-17)25(30)31/h3-14,19,23-24H,2,15-16H2,1H3,(H,30,31)/t19-,23+,24+/m1/s1
InChIKeyBAAYCKPHQVCBPA-YGOYIFOWSA-N
MW459.57 g/mol
LogP5.34
Rot. Bonds7

About 4-[[2-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]phenoxy]methyl]benzoic acid

4-[[2-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]phenoxy]methyl]benzoic acid (PubChem CID 125050948) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-[[2-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]phenoxy]methyl]benzoic acid
PubChem CID125050948
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name4-[[2-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]phenoxy]methyl]benzoic acid
SMILESCC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccccc3OCc3ccc(C(=O)O)cc3)N21
InChIInChI=1S/C26H25N3O3S/c1-2-19-16-33-26-28-23(21-8-5-6-14-27-21)24(29(19)26)20-7-3-4-9-22(20)32-15-17-10-12-18(13-11-17)25(30)31/h3-14,19,23-24H,2,15-16H2,1H3,(H,30,31)/t19-,23+,24+/m1/s1
InChIKeyBAAYCKPHQVCBPA-YGOYIFOWSA-N
XLogP5.34
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

(3R,5S,6S)-5-(2-bromophenyl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125054773
(3R,5S,6S)-3-ethyl-6-pyridin-2-yl-5-(2,4,5-trimethoxyphenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125052687
2-ethoxy-4-[(3S,5R,6S)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-6-nitrophenol
CID 125051370
(3R,5S,6S)-5-(3-chloro-4,5-dimethoxyphenyl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125051996
(3R,5S,6S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125056553
(3R,5S,6R)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125051900
(3R,5R,6R)-3-ethyl-6-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125056889
(3R,5R,6S)-3-ethyl-5-[1-(4-methylphenyl)pyrrol-2-yl]-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125056850
(3R,5R,6S)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125056589
4-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
CID 83967635
4-(pyridin-2-yloxymethyl)benzoic acid
CID 21105508
4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid
CID 1312680

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]phenoxy]methyl]benzoic acid (CID 125050948) is 4-[[2-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]phenoxy]methyl]benzoic acid is CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccccc3OCc3ccc(C(=O)O)cc3)N21.
What is the InChIKey of 4-[[2-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]phenoxy]methyl]benzoic acid?
The InChIKey is BAAYCKPHQVCBPA-YGOYIFOWSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-2-19-16-33-26-28-23(21-8-5-6-14-27-21)24(29(19)26)20-7-3-4-9-22(20)32-15-17-10-12-18(13-11-17)25(30)31/h3-14,19,23-24H,2,15-16H2,1H3,(H,30,31)/t19-,23+,24+/m1/s1.
What are the key properties of 4-[[2-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]phenoxy]methyl]benzoic acid?
4-[[2-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]phenoxy]methyl]benzoic acid has a molecular weight of 459.57 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 125050948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).