2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one

C14H9FN2OS — CID 71712435

IUPAC2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESO=C1NCCc2nc(C#Cc3cccc(F)c3)sc21
InChIInChI=1S/C14H9FN2OS/c15-10-3-1-2-9(8-10)4-5-12-17-11-6-7-16-14(18)13(11)19-12/h1-3,8H,6-7H2,(H,16,18)
InChIKeyBNTBDLUANMYFHE-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.97
Rot. Bonds

About 2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one

2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one (PubChem CID 71712435) has the molecular formula C14H9FN2OS and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one
PubChem CID71712435
Molecular FormulaC14H9FN2OS
Molecular Weight272.30 g/mol
Exact Mass272.04
IUPAC Name2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESO=C1NCCc2nc(C#Cc3cccc(F)c3)sc21
InChIInChI=1S/C14H9FN2OS/c15-10-3-1-2-9(8-10)4-5-12-17-11-6-7-16-14(18)13(11)19-12/h1-3,8H,6-7H2,(H,16,18)
InChIKeyBNTBDLUANMYFHE-UHFFFAOYSA-N
XLogP1.97
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one with MolForge

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Related Compounds

CID 11269712
CID 11269712
CID 23645938
CID 23645938
CID 23645939
CID 23645939
CID 23645940
CID 23645940
CID 1483672
CID 1483672
CID 53246019
CID 53246019
CID 53246020
CID 53246020
CID 53246141
CID 53246141
CID 3795905
CID 3795905
CID 24817622
CID 24817622
CID 71712441
CID 71712441
CID 71712877
CID 71712877

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one?
The IUPAC name of 2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 71712435) is 2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one.
What is the SMILES notation for 2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one?
The canonical SMILES for 2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one is O=C1NCCc2nc(C#Cc3cccc(F)c3)sc21.
What is the InChIKey of 2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one?
The InChIKey is BNTBDLUANMYFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2OS/c15-10-3-1-2-9(8-10)4-5-12-17-11-6-7-16-14(18)13(11)19-12/h1-3,8H,6-7H2,(H,16,18).
What are the key properties of 2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one?
2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one has a molecular weight of 272.30 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)ethynyl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one is sourced from PubChem (CID 71712435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).