3-(3-nitro-4-pentoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride

C16H20ClN3O3S — CID 3076282

IUPAC3-(3-nitro-4-pentoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride
SMILESCCCCCOc1ccc(C2=CSC3=NCCN23)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H19N3O3S.ClH/c1-2-3-4-9-22-15-6-5-12(10-13(15)19(20)21)14-11-23-16-17-7-8-18(14)16;/h5-6,10-11H,2-4,7-9H2,1H3;1H
InChIKeyJFHWUWWKHUSRIU-UHFFFAOYSA-N
MW369.87 g/mol
LogP4.30
Rot. Bonds7

About 3-(3-nitro-4-pentoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride

3-(3-nitro-4-pentoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride (PubChem CID 3076282) has the molecular formula C16H20ClN3O3S and a molecular weight of 369.87 g/mol. Its IUPAC name is 3-(3-nitro-4-pentoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride.

Molecular Properties

Compound Name3-(3-nitro-4-pentoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride
PubChem CID3076282
Molecular FormulaC16H20ClN3O3S
Molecular Weight369.87 g/mol
Exact Mass369.09
IUPAC Name3-(3-nitro-4-pentoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride
SMILESCCCCCOc1ccc(C2=CSC3=NCCN23)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H19N3O3S.ClH/c1-2-3-4-9-22-15-6-5-12(10-13(15)19(20)21)14-11-23-16-17-7-8-18(14)16;/h5-6,10-11H,2-4,7-9H2,1H3;1H
InChIKeyJFHWUWWKHUSRIU-UHFFFAOYSA-N
XLogP4.30
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Ethoxy-3-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 715069
3-(3-Nitro-4-propoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 1557510
3-(4-Butoxy-3-nitrophenyl)-5,6-dihydroimidazo[2,1-b]thiazole
CID 1945075
2-(3-Nitro-4-propoxy-benzylsulfanyl)-4,5-dihydro-1H-imidazole
CID 1597455
3-(4-Methoxy-3-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 720501
2-(3-Nitro-4-pentyloxy-benzylsulfanyl)-4,5-dihydro-1H-imidazole
CID 1605305
2-(4-Butoxy-3-nitro-benzylsulfanyl)-4,5-dihydro-1H-imidazole
CID 12005593
2-(4-Ethoxy-3-nitro-benzylsulfanyl)-4,5-dihydro-1H-imidazole
CID 12005600
Cambridge id 5362573
CID 2843661
Imidazo(2,1-b)thiazole, 5,6-dihydro-3-(3-nitro-4-propoxyphenyl)-, monohydrochloride
CID 3076281
2-[(4-ethoxy-3-nitrobenzyl)sulfanyl]-4,5-dihydro-1H-imidazole
CID 748670
2-[(4-butoxy-3-nitrobenzyl)sulfanyl]-4,5-dihydro-1H-imidazole
CID 1637719

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitro-4-pentoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride?
The IUPAC name of 3-(3-nitro-4-pentoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride (CID 3076282) is 3-(3-nitro-4-pentoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride.
What is the SMILES notation for 3-(3-nitro-4-pentoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride?
The canonical SMILES for 3-(3-nitro-4-pentoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride is CCCCCOc1ccc(C2=CSC3=NCCN23)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-(3-nitro-4-pentoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride?
The InChIKey is JFHWUWWKHUSRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S.ClH/c1-2-3-4-9-22-15-6-5-12(10-13(15)19(20)21)14-11-23-16-17-7-8-18(14)16;/h5-6,10-11H,2-4,7-9H2,1H3;1H.
What are the key properties of 3-(3-nitro-4-pentoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride?
3-(3-nitro-4-pentoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride has a molecular weight of 369.87 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitro-4-pentoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride is sourced from PubChem (CID 3076282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).