(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate

C24H18N4O4S — CID 42983353

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCc1csc2nc(COC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)cc(=O)n12
InChIInChI=1S/C24H18N4O4S/c1-15-14-33-24-25-17(11-20(29)28(15)24)13-32-23(31)21-18-9-5-6-10-19(18)22(30)27(26-21)12-16-7-3-2-4-8-16/h2-11,14H,12-13H2,1H3
InChIKeyUQSHAXZYBDCSRZ-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.18
Rot. Bonds5

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate (PubChem CID 42983353) has the molecular formula C24H18N4O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
PubChem CID42983353
Molecular FormulaC24H18N4O4S
Molecular Weight458.50 g/mol
Exact Mass458.10
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCc1csc2nc(COC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)cc(=O)n12
InChIInChI=1S/C24H18N4O4S/c1-15-14-33-24-25-17(11-20(29)28(15)24)13-32-23(31)21-18-9-5-6-10-19(18)22(30)27(26-21)12-16-7-3-2-4-8-16/h2-11,14H,12-13H2,1H3
InChIKeyUQSHAXZYBDCSRZ-UHFFFAOYSA-N
XLogP3.18
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 4858436
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzothiophene-2-carboxylate
CID 7887441
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate
CID 55385559
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4-dimethylbenzoate
CID 7382179
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167900
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenoxypropanoate
CID 20946495
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7211376
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-chlorophenyl)acetate
CID 7750372
(3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898412
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191293
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860118
(2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 40752269

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate (CID 42983353) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate is Cc1csc2nc(COC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)cc(=O)n12.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate?
The InChIKey is UQSHAXZYBDCSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4S/c1-15-14-33-24-25-17(11-20(29)28(15)24)13-32-23(31)21-18-9-5-6-10-19(18)22(30)27(26-21)12-16-7-3-2-4-8-16/h2-11,14H,12-13H2,1H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate has a molecular weight of 458.50 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 42983353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).