(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate

C17H13ClN2O4S — CID 4009223

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C17H13ClN2O4S/c18-12-3-1-11(2-4-12)14(21)5-6-16(23)24-10-13-9-15(22)20-7-8-25-17(20)19-13/h1-4,7-9H,5-6,10H2
InChIKeyRHCOQXCJQNZHFP-UHFFFAOYSA-N
MW376.82 g/mol
LogP3.12
Rot. Bonds6

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 4009223) has the molecular formula C17H13ClN2O4S and a molecular weight of 376.82 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID4009223
Molecular FormulaC17H13ClN2O4S
Molecular Weight376.82 g/mol
Exact Mass376.03
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C17H13ClN2O4S/c18-12-3-1-11(2-4-12)14(21)5-6-16(23)24-10-13-9-15(22)20-7-8-25-17(20)19-13/h1-4,7-9H,5-6,10H2
InChIKeyRHCOQXCJQNZHFP-UHFFFAOYSA-N
XLogP3.12
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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 2-thiophen-3-ylacetate
CID 3903214
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 46791538
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-phenylacetyl)amino]propanoate
CID 46696161
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-tert-butylphenoxy)butanoate
CID 7147512
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(thiophene-2-carbonylamino)propanoate
CID 46812596
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-chlorophenyl)sulfonylamino]acetate
CID 18774958
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(methoxymethyl)benzoate
CID 7587802
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632199
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 51479678
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-phenylbutanoate
CID 45352057
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-fluorophenoxy)acetate
CID 7791374

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate (CID 4009223) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate is O=C(CCC(=O)c1ccc(Cl)cc1)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is RHCOQXCJQNZHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4S/c18-12-3-1-11(2-4-12)14(21)5-6-16(23)24-10-13-9-15(22)20-7-8-25-17(20)19-13/h1-4,7-9H,5-6,10H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 376.82 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 4009223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).