N-(6-bromo-2-pyridinyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide

C17H12BrClN5O2S+ — CID 162515007

IUPACN-(6-bromo-2-pyridinyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide
SMILESO=C(Nc1cccc(Br)n1)c1c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C17H11BrClN5O2S/c18-11-4-3-5-12(21-11)22-15(25)14-16(26)24(9-10-8-20-17(19)27-10)13-6-1-2-7-23(13)14/h1-8H,9H2,(H-,21,22,25,26)/p+1
InChIKeyCSLVRMMLTFUQNH-UHFFFAOYSA-O
MW465.74 g/mol
LogP3.50
Rot. Bonds4

About N-(6-bromo-2-pyridinyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide

N-(6-bromo-2-pyridinyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide (PubChem CID 162515007) has the molecular formula C17H12BrClN5O2S+ and a molecular weight of 465.74 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide
PubChem CID162515007
Molecular FormulaC17H12BrClN5O2S+
Molecular Weight465.74 g/mol
Exact Mass463.96
IUPAC NameN-(6-bromo-2-pyridinyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide
SMILESO=C(Nc1cccc(Br)n1)c1c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C17H11BrClN5O2S/c18-11-4-3-5-12(21-11)22-15(25)14-16(26)24(9-10-8-20-17(19)27-10)13-6-1-2-7-23(13)14/h1-8H,9H2,(H-,21,22,25,26)/p+1
InChIKeyCSLVRMMLTFUQNH-UHFFFAOYSA-O
XLogP3.50
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.74
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide (CID 162515007) is N-(6-bromo-2-pyridinyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide is O=C(Nc1cccc(Br)n1)c1c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide?
The InChIKey is CSLVRMMLTFUQNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H11BrClN5O2S/c18-11-4-3-5-12(21-11)22-15(25)14-16(26)24(9-10-8-20-17(19)27-10)13-6-1-2-7-23(13)14/h1-8H,9H2,(H-,21,22,25,26)/p+1.
What are the key properties of N-(6-bromo-2-pyridinyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide?
N-(6-bromo-2-pyridinyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide has a molecular weight of 465.74 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 162515007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).