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

C20H22N4O4S — CID 125051370

IUPAC2-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
SMILESCCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@H](CC)N32)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H22N4O4S/c1-3-13-11-29-20-22-17(14-7-5-6-8-21-14)18(23(13)20)12-9-15(24(26)27)19(25)16(10-12)28-4-2/h5-10,13,17-18,25H,3-4,11H2,1-2H3/t13-,17+,18+/m0/s1
InChIKeyCBXJCJGUVSUXHP-MORSLUCNSA-N
MW414.49 g/mol
LogP4.07
Rot. Bonds6

About 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

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 (PubChem CID 125051370) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID125051370
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-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
SMILESCCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@H](CC)N32)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H22N4O4S/c1-3-13-11-29-20-22-17(14-7-5-6-8-21-14)18(23(13)20)12-9-15(24(26)27)19(25)16(10-12)28-4-2/h5-10,13,17-18,25H,3-4,11H2,1-2H3/t13-,17+,18+/m0/s1
InChIKeyCBXJCJGUVSUXHP-MORSLUCNSA-N
XLogP4.07
TPSA101.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,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
(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-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125054654
(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
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyridin-2-one
CID 56644284
4-(2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl)-2-nitrophenol
CID 133180381
(3R,5R,6S)-3-ethyl-5-[1-(4-fluorophenyl)pyrrol-2-yl]-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 125050958
3-ethyl-5-[1-(3-fluorophenyl)pyrrol-2-yl]-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CID 133180863
4-[4-(3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl)-3-methylphenyl]morpholine
CID 133180770

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3SC[C@H](CC)N32)cc([N+](=O)[O-])c1O.
What is the InChIKey of 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?
The InChIKey is CBXJCJGUVSUXHP-MORSLUCNSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-3-13-11-29-20-22-17(14-7-5-6-8-21-14)18(23(13)20)12-9-15(24(26)27)19(25)16(10-12)28-4-2/h5-10,13,17-18,25H,3-4,11H2,1-2H3/t13-,17+,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 414.49 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125051370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).