(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate

C20H16N2O6S2 — CID 55466832

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCc1csc2nc(COC(=O)c3occc3CS(=O)(=O)c3ccccc3)cc(=O)n12
InChIInChI=1S/C20H16N2O6S2/c1-13-11-29-20-21-15(9-17(23)22(13)20)10-28-19(24)18-14(7-8-27-18)12-30(25,26)16-5-3-2-4-6-16/h2-9,11H,10,12H2,1H3
InChIKeyUIRUIYLSKRNDHF-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.99
Rot. Bonds6

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 55466832) has the molecular formula C20H16N2O6S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID55466832
Molecular FormulaC20H16N2O6S2
Molecular Weight444.49 g/mol
Exact Mass444.04
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCc1csc2nc(COC(=O)c3occc3CS(=O)(=O)c3ccccc3)cc(=O)n12
InChIInChI=1S/C20H16N2O6S2/c1-13-11-29-20-21-15(9-17(23)22(13)20)10-28-19(24)18-14(7-8-27-18)12-30(25,26)16-5-3-2-4-6-16/h2-9,11H,10,12H2,1H3
InChIKeyUIRUIYLSKRNDHF-UHFFFAOYSA-N
XLogP2.99
TPSA107.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate (CID 55466832) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate is Cc1csc2nc(COC(=O)c3occc3CS(=O)(=O)c3ccccc3)cc(=O)n12.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is UIRUIYLSKRNDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6S2/c1-13-11-29-20-21-15(9-17(23)22(13)20)10-28-19(24)18-14(7-8-27-18)12-30(25,26)16-5-3-2-4-6-16/h2-9,11H,10,12H2,1H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55466832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).