(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate

C16H14ClN3O3S — CID 20946640

IUPAC(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate
SMILESCCCc1nn2c(=O)cc(COC(=O)c3cccc(Cl)c3)nc2s1
InChIInChI=1S/C16H14ClN3O3S/c1-2-4-13-19-20-14(21)8-12(18-16(20)24-13)9-23-15(22)10-5-3-6-11(17)7-10/h3,5-8H,2,4,9H2,1H3
InChIKeySPFXPCAWZABFDM-UHFFFAOYSA-N
MW363.83 g/mol
LogP3.11
Rot. Bonds5

About (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate (PubChem CID 20946640) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate.

Molecular Properties

Compound Name(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate
PubChem CID20946640
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Name(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate
SMILESCCCc1nn2c(=O)cc(COC(=O)c3cccc(Cl)c3)nc2s1
InChIInChI=1S/C16H14ClN3O3S/c1-2-4-13-19-20-14(21)8-12(18-16(20)24-13)9-23-15(22)10-5-3-6-11(17)7-10/h3,5-8H,2,4,9H2,1H3
InChIKeySPFXPCAWZABFDM-UHFFFAOYSA-N
XLogP3.11
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate
CID 20953239
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate
CID 20946613
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate
CID 20946639
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-chlorobenzoyl)amino]benzoate
CID 46343320
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate
CID 20953249
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate
CID 46343640
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
CID 8005030
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-propan-2-ylbenzoate
CID 7614754
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-pyrrol-1-ylbenzoate
CID 7632649
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbenzoate
CID 20946297
7-[(2,3-dimethylphenoxy)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20874141
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-methylbenzoyl)amino]benzoate
CID 46343673

Frequently Asked Questions

What is the IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate?
The IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate (CID 20946640) is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate.
What is the SMILES notation for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate?
The canonical SMILES for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate is CCCc1nn2c(=O)cc(COC(=O)c3cccc(Cl)c3)nc2s1.
What is the InChIKey of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate?
The InChIKey is SPFXPCAWZABFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-2-4-13-19-20-14(21)8-12(18-16(20)24-13)9-23-15(22)10-5-3-6-11(17)7-10/h3,5-8H,2,4,9H2,1H3.
What are the key properties of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate?
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate has a molecular weight of 363.83 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate is sourced from PubChem (CID 20946640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).