7-[(4-amino-2-fluorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C13H10FN3OS2 — CID 43303636

IUPAC7-[(4-amino-2-fluorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESNc1ccc(SCc2cc(=O)n3ccsc3n2)c(F)c1
InChIInChI=1S/C13H10FN3OS2/c14-10-5-8(15)1-2-11(10)20-7-9-6-12(18)17-3-4-19-13(17)16-9/h1-6H,7,15H2
InChIKeySDDMJICMBAMTCJ-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.77
Rot. Bonds3

About 7-[(4-amino-2-fluorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(4-amino-2-fluorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 43303636) has the molecular formula C13H10FN3OS2 and a molecular weight of 307.38 g/mol. Its IUPAC name is 7-[(4-amino-2-fluorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-amino-2-fluorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID43303636
Molecular FormulaC13H10FN3OS2
Molecular Weight307.38 g/mol
Exact Mass307.02
IUPAC Name7-[(4-amino-2-fluorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESNc1ccc(SCc2cc(=O)n3ccsc3n2)c(F)c1
InChIInChI=1S/C13H10FN3OS2/c14-10-5-8(15)1-2-11(10)20-7-9-6-12(18)17-3-4-19-13(17)16-9/h1-6H,7,15H2
InChIKeySDDMJICMBAMTCJ-UHFFFAOYSA-N
XLogP2.77
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-amino-2-fluorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-amino-2-fluorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 43303636) is 7-[(4-amino-2-fluorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-amino-2-fluorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-amino-2-fluorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Nc1ccc(SCc2cc(=O)n3ccsc3n2)c(F)c1.
What is the InChIKey of 7-[(4-amino-2-fluorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SDDMJICMBAMTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3OS2/c14-10-5-8(15)1-2-11(10)20-7-9-6-12(18)17-3-4-19-13(17)16-9/h1-6H,7,15H2.
What are the key properties of 7-[(4-amino-2-fluorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(4-amino-2-fluorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 307.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-amino-2-fluorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 43303636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).