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

C23H21ClN6O4S2 — CID 135445881

IUPAC6-[(4-chlorophenyl)-(7-hydroxy-5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)c1nn2c(=O)c(C(c3ccc(Cl)cc3)c3c(O)nc4sc(C(C)C)nn4c3=O)c(O)nc2s1
InChIInChI=1S/C23H21ClN6O4S2/c1-9(2)18-27-29-20(33)14(16(31)25-22(29)35-18)13(11-5-7-12(24)8-6-11)15-17(32)26-23-30(21(15)34)28-19(36-23)10(3)4/h5-10,13,31-32H,1-4H3
InChIKeyVBCRZFCLRUIMLX-UHFFFAOYSA-N
MW545.05 g/mol
LogP4.11
Rot. Bonds5

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

6-[(4-chlorophenyl)-(7-hydroxy-5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135445881) has the molecular formula C23H21ClN6O4S2 and a molecular weight of 545.05 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-(7-hydroxy-5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-(7-hydroxy-5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID135445881
Molecular FormulaC23H21ClN6O4S2
Molecular Weight545.05 g/mol
Exact Mass544.08
IUPAC Name6-[(4-chlorophenyl)-(7-hydroxy-5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)c1nn2c(=O)c(C(c3ccc(Cl)cc3)c3c(O)nc4sc(C(C)C)nn4c3=O)c(O)nc2s1
InChIInChI=1S/C23H21ClN6O4S2/c1-9(2)18-27-29-20(33)14(16(31)25-22(29)35-18)13(11-5-7-12(24)8-6-11)15-17(32)26-23-30(21(15)34)28-19(36-23)10(3)4/h5-10,13,31-32H,1-4H3
InChIKeyVBCRZFCLRUIMLX-UHFFFAOYSA-N
XLogP4.11
TPSA134.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.05
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-[(4-chlorophenyl)-(7-hydroxy-5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propan-2-yl-[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-5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-[(4-chlorophenyl)-(7-hydroxy-5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 135445881) is 6-[(4-chlorophenyl)-(7-hydroxy-5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-[(4-chlorophenyl)-(7-hydroxy-5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-[(4-chlorophenyl)-(7-hydroxy-5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(C)c1nn2c(=O)c(C(c3ccc(Cl)cc3)c3c(O)nc4sc(C(C)C)nn4c3=O)c(O)nc2s1.
What is the InChIKey of 6-[(4-chlorophenyl)-(7-hydroxy-5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VBCRZFCLRUIMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O4S2/c1-9(2)18-27-29-20(33)14(16(31)25-22(29)35-18)13(11-5-7-12(24)8-6-11)15-17(32)26-23-30(21(15)34)28-19(36-23)10(3)4/h5-10,13,31-32H,1-4H3.
What are the key properties of 6-[(4-chlorophenyl)-(7-hydroxy-5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
6-[(4-chlorophenyl)-(7-hydroxy-5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 545.05 g/mol, XLogP of 4.11, 5 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-5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135445881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).