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

C14H9ClN2O3S — CID 2653767

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1cccc(Cl)c1
InChIInChI=1S/C14H9ClN2O3S/c15-10-3-1-2-9(6-10)13(19)20-8-11-7-12(18)17-4-5-21-14(17)16-11/h1-7H,8H2
InChIKeyZYIKKSGZRZQCAJ-UHFFFAOYSA-N
MW320.76 g/mol
LogP2.77
Rot. Bonds3

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate (PubChem CID 2653767) has the molecular formula C14H9ClN2O3S and a molecular weight of 320.76 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate
PubChem CID2653767
Molecular FormulaC14H9ClN2O3S
Molecular Weight320.76 g/mol
Exact Mass320.00
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1cccc(Cl)c1
InChIInChI=1S/C14H9ClN2O3S/c15-10-3-1-2-9(6-10)13(19)20-8-11-7-12(18)17-4-5-21-14(17)16-11/h1-7H,8H2
InChIKeyZYIKKSGZRZQCAJ-UHFFFAOYSA-N
XLogP2.77
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

{2-Butyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 3-chlorobenzoate
CID 16026982
{5-Oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 3-methylbenzoate
CID 2659529
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 7455079
{2-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-fluorobenzoate
CID 16026788
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl 3-chlorobenzenecarboxylate
CID 135463078
{5-Oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 4-fluorobenzoate
CID 2627165
{5-Oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-fluorobenzoate
CID 2653778
{5-Oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl benzoate
CID 2653788
{5-Oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 3-fluorobenzoate
CID 2659441
{2-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 4-fluorobenzoate
CID 46339728
{2-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 3-fluorobenzoate
CID 46339754
{2-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-chlorobenzoate
CID 46339733

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate (CID 2653767) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate is O=C(OCc1cc(=O)n2ccsc2n1)c1cccc(Cl)c1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate?
The InChIKey is ZYIKKSGZRZQCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3S/c15-10-3-1-2-9(6-10)13(19)20-8-11-7-12(18)17-4-5-21-14(17)16-11/h1-7H,8H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate has a molecular weight of 320.76 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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-chlorobenzoate is sourced from PubChem (CID 2653767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).