S-(4-chlorophenyl) 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbothioate

C13H9ClN2O2S2 — CID 2739490

IUPACS-(4-chlorophenyl) 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C13H9ClN2O2S2/c14-8-1-3-9(4-2-8)20-12(18)10-7-15-13-16(11(10)17)5-6-19-13/h1-4,7H,5-6H2
InChIKeyKOLHCDBCSGRVSA-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.93
Rot. Bonds2

About S-(4-chlorophenyl) 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbothioate

S-(4-chlorophenyl) 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbothioate (PubChem CID 2739490) has the molecular formula C13H9ClN2O2S2 and a molecular weight of 324.81 g/mol. Its IUPAC name is S-(4-chlorophenyl) 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbothioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbothioate
PubChem CID2739490
Molecular FormulaC13H9ClN2O2S2
Molecular Weight324.81 g/mol
Exact Mass323.98
IUPAC NameS-(4-chlorophenyl) 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C13H9ClN2O2S2/c14-8-1-3-9(4-2-8)20-12(18)10-7-15-13-16(11(10)17)5-6-19-13/h1-4,7H,5-6H2
InChIKeyKOLHCDBCSGRVSA-UHFFFAOYSA-N
XLogP2.93
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-chlorophenyl) 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbothioate?
The IUPAC name of S-(4-chlorophenyl) 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbothioate (CID 2739490) is S-(4-chlorophenyl) 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbothioate.
What is the SMILES notation for S-(4-chlorophenyl) 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbothioate?
The canonical SMILES for S-(4-chlorophenyl) 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbothioate is O=C(Sc1ccc(Cl)cc1)c1cnc2n(c1=O)CCS2.
What is the InChIKey of S-(4-chlorophenyl) 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbothioate?
The InChIKey is KOLHCDBCSGRVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2S2/c14-8-1-3-9(4-2-8)20-12(18)10-7-15-13-16(11(10)17)5-6-19-13/h1-4,7H,5-6H2.
What are the key properties of S-(4-chlorophenyl) 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbothioate?
S-(4-chlorophenyl) 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbothioate has a molecular weight of 324.81 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbothioate is sourced from PubChem (CID 2739490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).