(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C13H13Cl2N3O3S — CID 7614616

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCCc1nn2c(=O)cc(COC(=O)[C@@]3(C)CC3(Cl)Cl)nc2s1
InChIInChI=1S/C13H13Cl2N3O3S/c1-3-8-17-18-9(19)4-7(16-11(18)22-8)5-21-10(20)12(2)6-13(12,14)15/h4H,3,5-6H2,1-2H3/t12-/m1/s1
InChIKeyWCIVSXYDLLCDKR-GFCCVEGCSA-N
MW362.24 g/mol
LogP2.34
Rot. Bonds4

About (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 7614616) has the molecular formula C13H13Cl2N3O3S and a molecular weight of 362.24 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID7614616
Molecular FormulaC13H13Cl2N3O3S
Molecular Weight362.24 g/mol
Exact Mass361.01
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCCc1nn2c(=O)cc(COC(=O)[C@@]3(C)CC3(Cl)Cl)nc2s1
InChIInChI=1S/C13H13Cl2N3O3S/c1-3-8-17-18-9(19)4-7(16-11(18)22-8)5-21-10(20)12(2)6-13(12,14)15/h4H,3,5-6H2,1-2H3/t12-/m1/s1
InChIKeyWCIVSXYDLLCDKR-GFCCVEGCSA-N
XLogP2.34
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(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 2,4-dihydroxybenzoate
CID 7614157
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7631188
(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 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7631167
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate
CID 8005023
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-pyrrol-1-ylbenzoate
CID 7632649
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate
CID 7631664
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 7631671
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531406
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-benzylbenzoate
CID 7631073
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7631083

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 7614616) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is CCc1nn2c(=O)cc(COC(=O)[C@@]3(C)CC3(Cl)Cl)nc2s1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is WCIVSXYDLLCDKR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H13Cl2N3O3S/c1-3-8-17-18-9(19)4-7(16-11(18)22-8)5-21-10(20)12(2)6-13(12,14)15/h4H,3,5-6H2,1-2H3/t12-/m1/s1.
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 362.24 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7614616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).