(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate

C16H16N4O4S — CID 18080734

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OCc2cc(=O)n3ccsc3n2)ccc1=O
InChIInChI=1S/C16H16N4O4S/c1-2-3-6-20-13(21)5-4-12(18-20)15(23)24-10-11-9-14(22)19-7-8-25-16(19)17-11/h4-5,7-9H,2-3,6,10H2,1H3
InChIKeyNPTHXGHTMQVSER-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.47
Rot. Bonds6

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate (PubChem CID 18080734) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
PubChem CID18080734
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OCc2cc(=O)n3ccsc3n2)ccc1=O
InChIInChI=1S/C16H16N4O4S/c1-2-3-6-20-13(21)5-4-12(18-20)15(23)24-10-11-9-14(22)19-7-8-25-16(19)17-11/h4-5,7-9H,2-3,6,10H2,1H3
InChIKeyNPTHXGHTMQVSER-UHFFFAOYSA-N
XLogP1.47
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.47
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 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167900
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 78789177
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethylbenzoate
CID 2659498
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651266
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(methoxymethyl)benzoate
CID 7587802
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 18283740
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate
CID 7683603
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfanylbenzoate
CID 8658536
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylsulfanylbenzoate
CID 2641473
(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 3,5-ditert-butyl-4-hydroxybenzoate
CID 7891322
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-iodobenzoate
CID 3585239

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate (CID 18080734) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate is CCCCn1nc(C(=O)OCc2cc(=O)n3ccsc3n2)ccc1=O.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate?
The InChIKey is NPTHXGHTMQVSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-2-3-6-20-13(21)5-4-12(18-20)15(23)24-10-11-9-14(22)19-7-8-25-16(19)17-11/h4-5,7-9H,2-3,6,10H2,1H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate has a molecular weight of 360.40 g/mol, XLogP of 1.47, 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 1-butyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18080734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).