(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C20H14N4O4S2 — CID 47017859

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCc3cc(=O)n4ccsc4n3)c3c(C)noc3n2)s1
InChIInChI=1S/C20H14N4O4S2/c1-10-3-4-15(30-10)14-8-13(17-11(2)23-28-18(17)22-14)19(26)27-9-12-7-16(25)24-5-6-29-20(24)21-12/h3-8H,9H2,1-2H3
InChIKeyFXDBIVMBXJTWOR-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.99
Rot. Bonds4

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 47017859) has the molecular formula C20H14N4O4S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID47017859
Molecular FormulaC20H14N4O4S2
Molecular Weight438.49 g/mol
Exact Mass438.05
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCc3cc(=O)n4ccsc4n3)c3c(C)noc3n2)s1
InChIInChI=1S/C20H14N4O4S2/c1-10-3-4-15(30-10)14-8-13(17-11(2)23-28-18(17)22-14)19(26)27-9-12-7-16(25)24-5-6-29-20(24)21-12/h3-8H,9H2,1-2H3
InChIKeyFXDBIVMBXJTWOR-UHFFFAOYSA-N
XLogP3.99
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46694933
1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 42314153
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate
CID 42925805
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylsulfanylbenzoate
CID 2641473
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dimethoxybenzoate
CID 2659412
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethylbenzoate
CID 2659498
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 3374878
[(2S)-oxolan-2-yl]methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 47603390
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-oxochromene-3-carboxylate
CID 3878538
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfanylbenzoate
CID 8658536
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,4-dimethylphenyl)quinoline-4-carboxylate
CID 16544047
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloropyridine-3-carboxylate
CID 2653786

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 47017859) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCc3cc(=O)n4ccsc4n3)c3c(C)noc3n2)s1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is FXDBIVMBXJTWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4S2/c1-10-3-4-15(30-10)14-8-13(17-11(2)23-28-18(17)22-14)19(26)27-9-12-7-16(25)24-5-6-29-20(24)21-12/h3-8H,9H2,1-2H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 438.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 47017859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).