(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C18H16FN3O6S2 — CID 4660797

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H16FN3O6S2/c19-14-2-1-12(9-15(14)30(25,26)21-3-6-27-7-4-21)17(24)28-11-13-10-16(23)22-5-8-29-18(22)20-13/h1-2,5,8-10H,3-4,6-7,11H2
InChIKeyHUOCIFCZAHOUJH-UHFFFAOYSA-N
MW453.47 g/mol
LogP1.27
Rot. Bonds5

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4660797) has the molecular formula C18H16FN3O6S2 and a molecular weight of 453.47 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID4660797
Molecular FormulaC18H16FN3O6S2
Molecular Weight453.47 g/mol
Exact Mass453.05
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H16FN3O6S2/c19-14-2-1-12(9-15(14)30(25,26)21-3-6-27-7-4-21)17(24)28-11-13-10-16(23)22-5-8-29-18(22)20-13/h1-2,5,8-10H,3-4,6-7,11H2
InChIKeyHUOCIFCZAHOUJH-UHFFFAOYSA-N
XLogP1.27
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)benzoate
CID 2545985
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfonylbenzoate
CID 2668941
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 5127363
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(diethylsulfamoyl)benzoate
CID 16276752
(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate
CID 2627165
(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluorobenzoate
CID 2653778
(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-fluorobenzoate
CID 2659441
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2103395
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 2499379
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-difluorobenzoate
CID 2659475
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 4024022
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4037195

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 4660797) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is HUOCIFCZAHOUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O6S2/c19-14-2-1-12(9-15(14)30(25,26)21-3-6-27-7-4-21)17(24)28-11-13-10-16(23)22-5-8-29-18(22)20-13/h1-2,5,8-10H,3-4,6-7,11H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 453.47 g/mol, XLogP of 1.27, 5 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 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4660797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).