(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate

C21H13N3O3S — CID 7522558

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate
SMILESN#Cc1ccccc1-c1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C21H13N3O3S/c22-12-14-5-1-2-6-16(14)17-7-3-4-8-18(17)20(26)27-13-15-11-19(25)24-9-10-28-21(24)23-15/h1-11H,13H2
InChIKeyDBADQOFAHHEMSV-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.65
Rot. Bonds4

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate (PubChem CID 7522558) has the molecular formula C21H13N3O3S and a molecular weight of 387.42 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate
PubChem CID7522558
Molecular FormulaC21H13N3O3S
Molecular Weight387.42 g/mol
Exact Mass387.07
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate
SMILESN#Cc1ccccc1-c1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C21H13N3O3S/c22-12-14-5-1-2-6-16(14)17-7-3-4-8-18(17)20(26)27-13-15-11-19(25)24-9-10-28-21(24)23-15/h1-11H,13H2
InChIKeyDBADQOFAHHEMSV-UHFFFAOYSA-N
XLogP3.65
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzonitrile
CID 2659540
(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-(thiophene-2-carbonyl)benzoate
CID 46811947
(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-(5-phenyl-1,3-oxazol-2-yl)benzoate
CID 47009933
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloropyridine-3-carboxylate
CID 2653786
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 2684688
(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 3-iodobenzoate
CID 3585239
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-bromobenzoate
CID 2653790
(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

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate (CID 7522558) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate is N#Cc1ccccc1-c1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate?
The InChIKey is DBADQOFAHHEMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O3S/c22-12-14-5-1-2-6-16(14)17-7-3-4-8-18(17)20(26)27-13-15-11-19(25)24-9-10-28-21(24)23-15/h1-11H,13H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate has a molecular weight of 387.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-cyanophenyl)benzoate is sourced from PubChem (CID 7522558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).