1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)benzoyl]imidazo[1,2-a]pyridin-1-ium-2-olate

C19H11ClF3N3O3S — CID 177397317

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)benzoyl]imidazo[1,2-a]pyridin-1-ium-2-olate
SMILESO=C(c1ccc(OC(F)(F)F)cc1)c1c([O-])[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C19H11ClF3N3O3S/c20-18-24-9-13(30-18)10-26-14-3-1-2-8-25(14)15(17(26)28)16(27)11-4-6-12(7-5-11)29-19(21,22)23/h1-9H,10H2
InChIKeyKXERWPWLRZCGEY-UHFFFAOYSA-N
MW453.83 g/mol
LogP3.59
Rot. Bonds5

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)benzoyl]imidazo[1,2-a]pyridin-1-ium-2-olate

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)benzoyl]imidazo[1,2-a]pyridin-1-ium-2-olate (PubChem CID 177397317) has the molecular formula C19H11ClF3N3O3S and a molecular weight of 453.83 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)benzoyl]imidazo[1,2-a]pyridin-1-ium-2-olate.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)benzoyl]imidazo[1,2-a]pyridin-1-ium-2-olate
PubChem CID177397317
Molecular FormulaC19H11ClF3N3O3S
Molecular Weight453.83 g/mol
Exact Mass453.02
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)benzoyl]imidazo[1,2-a]pyridin-1-ium-2-olate
SMILESO=C(c1ccc(OC(F)(F)F)cc1)c1c([O-])[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C19H11ClF3N3O3S/c20-18-24-9-13(30-18)10-26-14-3-1-2-8-25(14)15(17(26)28)16(27)11-4-6-12(7-5-11)29-19(21,22)23/h1-9H,10H2
InChIKeyKXERWPWLRZCGEY-UHFFFAOYSA-N
XLogP3.59
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.83
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)benzoyl]imidazo[1,2-a]pyridin-1-ium-2-olate?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)benzoyl]imidazo[1,2-a]pyridin-1-ium-2-olate (CID 177397317) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)benzoyl]imidazo[1,2-a]pyridin-1-ium-2-olate.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)benzoyl]imidazo[1,2-a]pyridin-1-ium-2-olate?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)benzoyl]imidazo[1,2-a]pyridin-1-ium-2-olate is O=C(c1ccc(OC(F)(F)F)cc1)c1c([O-])[n+](Cc2cnc(Cl)s2)c2ccccn12.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)benzoyl]imidazo[1,2-a]pyridin-1-ium-2-olate?
The InChIKey is KXERWPWLRZCGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O3S/c20-18-24-9-13(30-18)10-26-14-3-1-2-8-25(14)15(17(26)28)16(27)11-4-6-12(7-5-11)29-19(21,22)23/h1-9H,10H2.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)benzoyl]imidazo[1,2-a]pyridin-1-ium-2-olate?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)benzoyl]imidazo[1,2-a]pyridin-1-ium-2-olate has a molecular weight of 453.83 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[4-(trifluoromethoxy)benzoyl]imidazo[1,2-a]pyridin-1-ium-2-olate is sourced from PubChem (CID 177397317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).