(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

C18H23N3O4S2 — CID 7739261

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
SMILESCN(C(=O)CSCC(=O)OCc1cc(=O)n2ccsc2n1)C1CCCCC1
InChIInChI=1S/C18H23N3O4S2/c1-20(14-5-3-2-4-6-14)16(23)11-26-12-17(24)25-10-13-9-15(22)21-7-8-27-18(21)19-13/h7-9,14H,2-6,10-12H2,1H3
InChIKeySZBWOKQBYMEMSC-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.32
Rot. Bonds7

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 7739261) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID7739261
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
SMILESCN(C(=O)CSCC(=O)OCc1cc(=O)n2ccsc2n1)C1CCCCC1
InChIInChI=1S/C18H23N3O4S2/c1-20(14-5-3-2-4-6-14)16(23)11-26-12-17(24)25-10-13-9-15(22)21-7-8-27-18(21)19-13/h7-9,14H,2-6,10-12H2,1H3
InChIKeySZBWOKQBYMEMSC-UHFFFAOYSA-N
XLogP2.32
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (CID 7739261) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is CN(C(=O)CSCC(=O)OCc1cc(=O)n2ccsc2n1)C1CCCCC1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is SZBWOKQBYMEMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-20(14-5-3-2-4-6-14)16(23)11-26-12-17(24)25-10-13-9-15(22)21-7-8-27-18(21)19-13/h7-9,14H,2-6,10-12H2,1H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 409.53 g/mol, XLogP of 2.32, 7 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-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7739261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).