1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide

C18H12ClF3N5O2S+ — CID 162515037

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide (PubChem CID 162515037) has the molecular formula C18H12ClF3N5O2S+ and a molecular weight of 454.84 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide
• PubChem CID: 162515037
• Molecular Formula: C18H12ClF3N5O2S+
• Molecular Weight: 454.84 g/mol
• Exact Mass: 454.03
• IUPAC Name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide
• SMILES: O=C(Nc1cc(C(F)(F)F)ccn1)c1c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12
• InChI: InChI=1S/C18H11ClF3N5O2S/c19-17-24-8-11(30-17)9-27-13-3-1-2-6-26(13)14(16(27)29)15(28)25-12-7-10(4-5-23-12)18(20,21)22/h1-8H,9H2,(H-,23,25,28,29)/p+1
• InChIKey: NADOUHADYGUSMM-UHFFFAOYSA-O
• XLogP: 3.76
• TPSA: 83.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.84
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide?

The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide (CID 162515037) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide.

What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide?

The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide is O=C(Nc1cc(C(F)(F)F)ccn1)c1c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12.

What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide?

The InChIKey is NADOUHADYGUSMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H11ClF3N5O2S/c19-17-24-8-11(30-17)9-27-13-3-1-2-6-26(13)14(16(27)29)15(28)25-12-7-10(4-5-23-12)18(20,21)22/h1-8H,9H2,(H-,23,25,28,29)/p+1.

What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide?

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide has a molecular weight of 454.84 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 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]-2-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 162515037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).