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

C23H21N3O3S — CID 125056326

IUPAC4-[5-[(3R,5R,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]furan-2-yl]benzoic acid
SMILESCC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(-c4ccc(C(=O)O)cc4)o3)N21
InChIInChI=1S/C23H21N3O3S/c1-2-16-13-30-23-25-20(17-5-3-4-12-24-17)21(26(16)23)19-11-10-18(29-19)14-6-8-15(9-7-14)22(27)28/h3-12,16,20-21H,2,13H2,1H3,(H,27,28)/t16-,20+,21+/m1/s1
InChIKeyVPQWQLNJPNQOEF-CZAAIQMYSA-N
MW419.51 g/mol
LogP5.02
Rot. Bonds5

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

4-[5-[(3R,5R,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]furan-2-yl]benzoic acid (PubChem CID 125056326) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-[5-[(3R,5R,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(3R,5R,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]furan-2-yl]benzoic acid
PubChem CID125056326
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name4-[5-[(3R,5R,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]furan-2-yl]benzoic acid
SMILESCC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(-c4ccc(C(=O)O)cc4)o3)N21
InChIInChI=1S/C23H21N3O3S/c1-2-16-13-30-23-25-20(17-5-3-4-12-24-17)21(26(16)23)19-11-10-18(29-19)14-6-8-15(9-7-14)22(27)28/h3-12,16,20-21H,2,13H2,1H3,(H,27,28)/t16-,20+,21+/m1/s1
InChIKeyVPQWQLNJPNQOEF-CZAAIQMYSA-N
XLogP5.02
TPSA78.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3R,5R,6R)-3-ethyl-5-(5-phenylfuran-2-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125053956
(3R,5R,6S)-3-ethyl-5-[5-(4-fluorophenyl)furan-2-yl]-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125055168
5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 133180898
(3R,5R,6R)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125054112
5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 133180894
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
3-ethyl-5-(1-methylpyrrol-2-yl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 133180854
(3R,5S,6R)-3-ethyl-5-(2-methylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125056927
5-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]-1,3-dimethylbenzimidazol-2-one
CID 125055592
(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,6R)-3-ethyl-5-(4-piperidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125056592
N,N-diethyl-4-[(3R,5S,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]aniline
CID 125056308

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3R,5R,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(3R,5R,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]furan-2-yl]benzoic acid (CID 125056326) is 4-[5-[(3R,5R,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(3R,5R,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(3R,5R,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]furan-2-yl]benzoic acid is CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(-c4ccc(C(=O)O)cc4)o3)N21.
What is the InChIKey of 4-[5-[(3R,5R,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]furan-2-yl]benzoic acid?
The InChIKey is VPQWQLNJPNQOEF-CZAAIQMYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-2-16-13-30-23-25-20(17-5-3-4-12-24-17)21(26(16)23)19-11-10-18(29-19)14-6-8-15(9-7-14)22(27)28/h3-12,16,20-21H,2,13H2,1H3,(H,27,28)/t16-,20+,21+/m1/s1.
What are the key properties of 4-[5-[(3R,5R,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]furan-2-yl]benzoic acid?
4-[5-[(3R,5R,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]furan-2-yl]benzoic acid has a molecular weight of 419.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3R,5R,6R)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 125056326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).