6-[(4-bromophenyl)-(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

C19H13BrN6O4S2 — CID 135431184

IUPAC6-[(4-bromophenyl)-(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(Br)cc3)c3c(O)nc4sc(C)nn4c3=O)c(O)nc2s1
InChIInChI=1S/C19H13BrN6O4S2/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
InChIKeyFRLXDIWVRYCPCT-UHFFFAOYSA-N
MW533.39 g/mol
LogP2.59
Rot. Bonds3

About 6-[(4-bromophenyl)-(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-bromophenyl)-(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 135431184) has the molecular formula C19H13BrN6O4S2 and a molecular weight of 533.39 g/mol. Its IUPAC name is 6-[(4-bromophenyl)-(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-bromophenyl)-(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 CID135431184
Molecular FormulaC19H13BrN6O4S2
Molecular Weight533.39 g/mol
Exact Mass531.96
IUPAC Name6-[(4-bromophenyl)-(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(Br)cc3)c3c(O)nc4sc(C)nn4c3=O)c(O)nc2s1
InChIInChI=1S/C19H13BrN6O4S2/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
InChIKeyFRLXDIWVRYCPCT-UHFFFAOYSA-N
XLogP2.59
TPSA134.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-[(4-bromophenyl)-(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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Related Compounds

6,6'-((4-bromophenyl)methylene)bis(7-hydroxy-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one)
CID 135443942
7-Hydroxy-6-[(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135482566
7-Hydroxy-6-[(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135449366
7-Hydroxy-6-[(7-hydroxy-5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(3-methylphenyl)methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135482563
7-Hydroxy-6-[(7-hydroxy-2-methyl-5-oxo(4-hydro-1,3,4-thiadiazolino[3,2-a]pyrim idin-6-yl))phenylmethyl]-2-methyl-4-hydro-1,3,4-thiadiazolino[3,2-a]pyrimidin-5-one
CID 135511457
6-[(4-bromophenyl)(7-hydroxy-5-oxo-2-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 171982982

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)-(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-bromophenyl)-(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 135431184) is 6-[(4-bromophenyl)-(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-bromophenyl)-(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-bromophenyl)-(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(Br)cc3)c3c(O)nc4sc(C)nn4c3=O)c(O)nc2s1.
What is the InChIKey of 6-[(4-bromophenyl)-(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 FRLXDIWVRYCPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN6O4S2/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-bromophenyl)-(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-bromophenyl)-(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 533.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)-(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 135431184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).