2-chloro-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole

C9H7ClN2OS2 — CID 1488844

IUPAC2-chloro-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole
SMILES[O-][n+]1ccccc1SCc1cnc(Cl)s1
InChIInChI=1S/C9H7ClN2OS2/c10-9-11-5-7(15-9)6-14-8-3-1-2-4-12(8)13/h1-5H,6H2
InChIKeyFXZYBKOUDGPDRK-UHFFFAOYSA-N
MW258.76 g/mol
LogP2.72
Rot. Bonds3

About 2-chloro-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole

2-chloro-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 1488844) has the molecular formula C9H7ClN2OS2 and a molecular weight of 258.76 g/mol. Its IUPAC name is 2-chloro-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole
PubChem CID1488844
Molecular FormulaC9H7ClN2OS2
Molecular Weight258.76 g/mol
Exact Mass257.97
IUPAC Name2-chloro-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole
SMILES[O-][n+]1ccccc1SCc1cnc(Cl)s1
InChIInChI=1S/C9H7ClN2OS2/c10-9-11-5-7(15-9)6-14-8-3-1-2-4-12(8)13/h1-5H,6H2
InChIKeyFXZYBKOUDGPDRK-UHFFFAOYSA-N
XLogP2.72
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.76
LogP ≤ 52.72
H-Bond Donors ≤ 50
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 2-chloro-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-chloro-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole (CID 1488844) is 2-chloro-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole is [O-][n+]1ccccc1SCc1cnc(Cl)s1.
What is the InChIKey of 2-chloro-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is FXZYBKOUDGPDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS2/c10-9-11-5-7(15-9)6-14-8-3-1-2-4-12(8)13/h1-5H,6H2.
What are the key properties of 2-chloro-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole?
2-chloro-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 258.76 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 1488844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).