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

C19H13ClN6O4S2 — CID 135522483

IUPAC6-[(4-chlorophenyl)-(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)c(C(c3ccc(Cl)cc3)c3c(O)nc4sc(C)nn4c3=O)c(O)nc2s1
InChIInChI=1S/C19H13ClN6O4S2/c1-7-23-25-16(29)12(14(27)21-18(25)31-7)11(9-3-5-10(20)6-4-9)13-15(28)22-19-26(17(13)30)24-8(2)32-19/h3-6,11,27-28H,1-2H3
InChIKeyFPGFZARGFSUVHB-UHFFFAOYSA-N
MW488.94 g/mol
LogP2.48
Rot. Bonds3

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

6-[(4-chlorophenyl)-(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135522483) has the molecular formula C19H13ClN6O4S2 and a molecular weight of 488.94 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID135522483
Molecular FormulaC19H13ClN6O4S2
Molecular Weight488.94 g/mol
Exact Mass488.01
IUPAC Name6-[(4-chlorophenyl)-(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)c(C(c3ccc(Cl)cc3)c3c(O)nc4sc(C)nn4c3=O)c(O)nc2s1
InChIInChI=1S/C19H13ClN6O4S2/c1-7-23-25-16(29)12(14(27)21-18(25)31-7)11(9-3-5-10(20)6-4-9)13-15(28)22-19-26(17(13)30)24-8(2)32-19/h3-6,11,27-28H,1-2H3
InChIKeyFPGFZARGFSUVHB-UHFFFAOYSA-N
XLogP2.48
TPSA134.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.94
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-[(4-chlorophenyl)-(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-methyl-[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)-(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-[(4-chlorophenyl)-(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 135522483) is 6-[(4-chlorophenyl)-(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-[(4-chlorophenyl)-(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-[(4-chlorophenyl)-(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)c(C(c3ccc(Cl)cc3)c3c(O)nc4sc(C)nn4c3=O)c(O)nc2s1.
What is the InChIKey of 6-[(4-chlorophenyl)-(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FPGFZARGFSUVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6O4S2/c1-7-23-25-16(29)12(14(27)21-18(25)31-7)11(9-3-5-10(20)6-4-9)13-15(28)22-19-26(17(13)30)24-8(2)32-19/h3-6,11,27-28H,1-2H3.
What are the key properties of 6-[(4-chlorophenyl)-(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
6-[(4-chlorophenyl)-(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 488.94 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135522483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).