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

C20H18N4O4S — CID 7167900

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCc2cc(=O)n3ccsc3n2)c2ccccc2c1=O
InChIInChI=1S/C20H18N4O4S/c1-2-3-8-24-18(26)15-7-5-4-6-14(15)17(22-24)19(27)28-12-13-11-16(25)23-9-10-29-20(23)21-13/h4-7,9-11H,2-3,8,12H2,1H3
InChIKeySXLPTNAAAKJULZ-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.62
Rot. Bonds6

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate (PubChem CID 7167900) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
PubChem CID7167900
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCc2cc(=O)n3ccsc3n2)c2ccccc2c1=O
InChIInChI=1S/C20H18N4O4S/c1-2-3-8-24-18(26)15-7-5-4-6-14(15)17(22-24)19(27)28-12-13-11-16(25)23-9-10-29-20(23)21-13/h4-7,9-11H,2-3,8,12H2,1H3
InChIKeySXLPTNAAAKJULZ-UHFFFAOYSA-N
XLogP2.62
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 18080734
4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid
CID 2653474
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 47004096
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethylbenzoate
CID 2659498
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylsulfanylbenzoate
CID 2641473
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7681278
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 42983353
(2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55443591
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3578812
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274928
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651266

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate (CID 7167900) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate is CCCCn1nc(C(=O)OCc2cc(=O)n3ccsc3n2)c2ccccc2c1=O.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate?
The InChIKey is SXLPTNAAAKJULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-2-3-8-24-18(26)15-7-5-4-6-14(15)17(22-24)19(27)28-12-13-11-16(25)23-9-10-29-20(23)21-13/h4-7,9-11H,2-3,8,12H2,1H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate has a molecular weight of 410.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7167900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).