1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-yl]-3,3,3-trifluoropropan-1-one

C14H10ClF3N3O2S+ — CID 137284988

IUPAC1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)c1c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C14H9ClF3N3O2S/c15-13-19-6-8(24-13)7-21-10-3-1-2-4-20(10)11(12(21)23)9(22)5-14(16,17)18/h1-4,6H,5,7H2/p+1
InChIKeyDHNYRVFEKXLKMM-UHFFFAOYSA-O
MW376.77 g/mol
LogP3.23
Rot. Bonds4

About 1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-yl]-3,3,3-trifluoropropan-1-one

1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 137284988) has the molecular formula C14H10ClF3N3O2S+ and a molecular weight of 376.77 g/mol. Its IUPAC name is 1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-yl]-3,3,3-trifluoropropan-1-one
PubChem CID137284988
Molecular FormulaC14H10ClF3N3O2S+
Molecular Weight376.77 g/mol
Exact Mass376.01
IUPAC Name1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)c1c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C14H9ClF3N3O2S/c15-13-19-6-8(24-13)7-21-10-3-1-2-4-20(10)11(12(21)23)9(22)5-14(16,17)18/h1-4,6H,5,7H2/p+1
InChIKeyDHNYRVFEKXLKMM-UHFFFAOYSA-O
XLogP3.23
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-yl]-3,3,3-trifluoropropan-1-one (CID 137284988) is 1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)c1c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12.
What is the InChIKey of 1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is DHNYRVFEKXLKMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H9ClF3N3O2S/c15-13-19-6-8(24-13)7-21-10-3-1-2-4-20(10)11(12(21)23)9(22)5-14(16,17)18/h1-4,6H,5,7H2/p+1.
What are the key properties of 1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-yl]-3,3,3-trifluoropropan-1-one?
1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 376.77 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 137284988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).