6-[(4-chlorophenyl)-(2-ethyl-7-hydroxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-2-ethyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C21H17ClN6O4S2 — CID 135404074

IUPAC6-[(4-chlorophenyl)-(2-ethyl-7-hydroxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-2-ethyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)c(C(c3ccc(Cl)cc3)c3c(O)nc4sc(CC)nn4c3=O)c(O)nc2s1
InChIInChI=1S/C21H17ClN6O4S2/c1-3-11-25-27-18(31)14(16(29)23-20(27)33-11)13(9-5-7-10(22)8-6-9)15-17(30)24-21-28(19(15)32)26-12(4-2)34-21/h5-8,13,29-30H,3-4H2,1-2H3
InChIKeyZYKXKTNLXASEHR-UHFFFAOYSA-N
MW516.99 g/mol
LogP2.98
Rot. Bonds5

About 6-[(4-chlorophenyl)-(2-ethyl-7-hydroxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-2-ethyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

6-[(4-chlorophenyl)-(2-ethyl-7-hydroxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-2-ethyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135404074) has the molecular formula C21H17ClN6O4S2 and a molecular weight of 516.99 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-(2-ethyl-7-hydroxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-2-ethyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-(2-ethyl-7-hydroxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-2-ethyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID135404074
Molecular FormulaC21H17ClN6O4S2
Molecular Weight516.99 g/mol
Exact Mass516.04
IUPAC Name6-[(4-chlorophenyl)-(2-ethyl-7-hydroxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-2-ethyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)c(C(c3ccc(Cl)cc3)c3c(O)nc4sc(CC)nn4c3=O)c(O)nc2s1
InChIInChI=1S/C21H17ClN6O4S2/c1-3-11-25-27-18(31)14(16(29)23-20(27)33-11)13(9-5-7-10(22)8-6-9)15-17(30)24-21-28(19(15)32)26-12(4-2)34-21/h5-8,13,29-30H,3-4H2,1-2H3
InChIKeyZYKXKTNLXASEHR-UHFFFAOYSA-N
XLogP2.98
TPSA134.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.99
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-[(4-chlorophenyl)-(2-ethyl-7-hydroxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-2-ethyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-(2-ethyl-7-hydroxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-2-ethyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-[(4-chlorophenyl)-(2-ethyl-7-hydroxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-2-ethyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 135404074) is 6-[(4-chlorophenyl)-(2-ethyl-7-hydroxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-2-ethyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-[(4-chlorophenyl)-(2-ethyl-7-hydroxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-2-ethyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-[(4-chlorophenyl)-(2-ethyl-7-hydroxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-2-ethyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)c(C(c3ccc(Cl)cc3)c3c(O)nc4sc(CC)nn4c3=O)c(O)nc2s1.
What is the InChIKey of 6-[(4-chlorophenyl)-(2-ethyl-7-hydroxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-2-ethyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZYKXKTNLXASEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O4S2/c1-3-11-25-27-18(31)14(16(29)23-20(27)33-11)13(9-5-7-10(22)8-6-9)15-17(30)24-21-28(19(15)32)26-12(4-2)34-21/h5-8,13,29-30H,3-4H2,1-2H3.
What are the key properties of 6-[(4-chlorophenyl)-(2-ethyl-7-hydroxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-2-ethyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
6-[(4-chlorophenyl)-(2-ethyl-7-hydroxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-2-ethyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 516.99 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-(2-ethyl-7-hydroxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-2-ethyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135404074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).