N-(4-methyl-1,3-thiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxamide

C10H9N3O2S — CID 2377416

IUPACN-(4-methyl-1,3-thiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxamide
SMILESCc1csc(NC(=O)c2cc[n+]([O-])cc2)n1
InChIInChI=1S/C10H9N3O2S/c1-7-6-16-10(11-7)12-9(14)8-2-4-13(15)5-3-8/h2-6H,1H3,(H,11,12,14)
InChIKeyBEQYQDIAVDUIRA-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.34
Rot. Bonds2

About N-(4-methyl-1,3-thiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxamide

N-(4-methyl-1,3-thiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 2377416) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID2377416
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxamide
SMILESCc1csc(NC(=O)c2cc[n+]([O-])cc2)n1
InChIInChI=1S/C10H9N3O2S/c1-7-6-16-10(11-7)12-9(14)8-2-4-13(15)5-3-8/h2-6H,1H3,(H,11,12,14)
InChIKeyBEQYQDIAVDUIRA-UHFFFAOYSA-N
XLogP1.34
TPSA68.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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-(4-methyl-1,3-thiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxamide (CID 2377416) is N-(4-methyl-1,3-thiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxamide is Cc1csc(NC(=O)c2cc[n+]([O-])cc2)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is BEQYQDIAVDUIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c1-7-6-16-10(11-7)12-9(14)8-2-4-13(15)5-3-8/h2-6H,1H3,(H,11,12,14).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxamide?
N-(4-methyl-1,3-thiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 235.27 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 2377416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).