2-[(6-chloro-3-pyridinyl)methylsulfanyl]-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one

C12H8ClN3O2S2 — CID 54737217

IUPAC2-[(6-chloro-3-pyridinyl)methylsulfanyl]-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
SMILESO=c1cc(O)c2sc(SCc3ccc(Cl)nc3)nc2[nH]1
InChIInChI=1S/C12H8ClN3O2S2/c13-8-2-1-6(4-14-8)5-19-12-16-11-10(20-12)7(17)3-9(18)15-11/h1-4H,5H2,(H2,15,17,18)
InChIKeyJLUFOBBEYTVTCQ-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.03
Rot. Bonds3

About 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one

2-[(6-chloro-3-pyridinyl)methylsulfanyl]-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one (PubChem CID 54737217) has the molecular formula C12H8ClN3O2S2 and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
PubChem CID54737217
Molecular FormulaC12H8ClN3O2S2
Molecular Weight325.80 g/mol
Exact Mass324.97
IUPAC Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
SMILESO=c1cc(O)c2sc(SCc3ccc(Cl)nc3)nc2[nH]1
InChIInChI=1S/C12H8ClN3O2S2/c13-8-2-1-6(4-14-8)5-19-12-16-11-10(20-12)7(17)3-9(18)15-11/h1-4H,5H2,(H2,15,17,18)
InChIKeyJLUFOBBEYTVTCQ-UHFFFAOYSA-N
XLogP3.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one (CID 54737217) is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one is O=c1cc(O)c2sc(SCc3ccc(Cl)nc3)nc2[nH]1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?
The InChIKey is JLUFOBBEYTVTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2S2/c13-8-2-1-6(4-14-8)5-19-12-16-11-10(20-12)7(17)3-9(18)15-11/h1-4H,5H2,(H2,15,17,18).
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one has a molecular weight of 325.80 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one is sourced from PubChem (CID 54737217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).