2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole

C12H12ClN4O2S+ — CID 175050865

IUPAC2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole
SMILESCC1CN(Cc2cnc(Cl)s2)c2c([N+](=O)[O-])ccc[n+]21
InChIInChI=1S/C12H12ClN4O2S/c1-8-6-15(7-9-5-14-12(13)20-9)11-10(17(18)19)3-2-4-16(8)11/h2-5,8H,6-7H2,1H3/q+1
InChIKeyZLAWBJYQHOYWML-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.57
Rot. Bonds3

About 2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole

2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole (PubChem CID 175050865) has the molecular formula C12H12ClN4O2S+ and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole
PubChem CID175050865
Molecular FormulaC12H12ClN4O2S+
Molecular Weight311.77 g/mol
Exact Mass311.04
IUPAC Name2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole
SMILESCC1CN(Cc2cnc(Cl)s2)c2c([N+](=O)[O-])ccc[n+]21
InChIInChI=1S/C12H12ClN4O2S/c1-8-6-15(7-9-5-14-12(13)20-9)11-10(17(18)19)3-2-4-16(8)11/h2-5,8H,6-7H2,1H3/q+1
InChIKeyZLAWBJYQHOYWML-UHFFFAOYSA-N
XLogP2.57
TPSA63.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole (CID 175050865) is 2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole is CC1CN(Cc2cnc(Cl)s2)c2c([N+](=O)[O-])ccc[n+]21.
What is the InChIKey of 2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole?
The InChIKey is ZLAWBJYQHOYWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN4O2S/c1-8-6-15(7-9-5-14-12(13)20-9)11-10(17(18)19)3-2-4-16(8)11/h2-5,8H,6-7H2,1H3/q+1.
What are the key properties of 2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole?
2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole has a molecular weight of 311.77 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 175050865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).