(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

C16H19N3O3S3 — CID 8722194

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC1CCN(C(=S)SCC(=O)OCc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C16H19N3O3S3/c1-11-2-4-18(5-3-11)16(23)25-10-14(21)22-9-12-8-13(20)19-6-7-24-15(19)17-12/h6-8,11H,2-5,9-10H2,1H3
InChIKeyKHCWVRQMXGDUNA-UHFFFAOYSA-N
MW397.55 g/mol
LogP2.55
Rot. Bonds4

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (PubChem CID 8722194) has the molecular formula C16H19N3O3S3 and a molecular weight of 397.55 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
PubChem CID8722194
Molecular FormulaC16H19N3O3S3
Molecular Weight397.55 g/mol
Exact Mass397.06
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC1CCN(C(=S)SCC(=O)OCc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C16H19N3O3S3/c1-11-2-4-18(5-3-11)16(23)25-10-14(21)22-9-12-8-13(20)19-6-7-24-15(19)17-12/h6-8,11H,2-5,9-10H2,1H3
InChIKeyKHCWVRQMXGDUNA-UHFFFAOYSA-N
XLogP2.55
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739261
1-O-tert-butyl 4-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] piperidine-1,4-dicarboxylate
CID 8924147
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate
CID 16620017
(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812395
(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55391703

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (CID 8722194) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is CC1CCN(C(=S)SCC(=O)OCc2cc(=O)n3ccsc3n2)CC1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The InChIKey is KHCWVRQMXGDUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S3/c1-11-2-4-18(5-3-11)16(23)25-10-14(21)22-9-12-8-13(20)19-6-7-24-15(19)17-12/h6-8,11H,2-5,9-10H2,1H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate has a molecular weight of 397.55 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is sourced from PubChem (CID 8722194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).