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

C14H12FN3OS2 — CID 43304255

IUPAC7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSc3ccc(F)cc3N)cc(=O)n12
InChIInChI=1S/C14H12FN3OS2/c1-8-6-21-14-17-10(5-13(19)18(8)14)7-20-12-3-2-9(15)4-11(12)16/h2-6H,7,16H2,1H3
InChIKeyNRCQRZNPGWNAQY-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.08
Rot. Bonds3

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

7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 43304255) has the molecular formula C14H12FN3OS2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID43304255
Molecular FormulaC14H12FN3OS2
Molecular Weight321.40 g/mol
Exact Mass321.04
IUPAC Name7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSc3ccc(F)cc3N)cc(=O)n12
InChIInChI=1S/C14H12FN3OS2/c1-8-6-21-14-17-10(5-13(19)18(8)14)7-20-12-3-2-9(15)4-11(12)16/h2-6H,7,16H2,1H3
InChIKeyNRCQRZNPGWNAQY-UHFFFAOYSA-N
XLogP3.08
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.08
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-[(2-amino-4-fluorophenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 43304255) is 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CSc3ccc(F)cc3N)cc(=O)n12.
What is the InChIKey of 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NRCQRZNPGWNAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS2/c1-8-6-21-14-17-10(5-13(19)18(8)14)7-20-12-3-2-9(15)4-11(12)16/h2-6H,7,16H2,1H3.
What are the key properties of 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 321.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-amino-4-fluorophenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 43304255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).