(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate

C21H14ClN3O4S — CID 46343424

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate
SMILESO=C(Nc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C21H14ClN3O4S/c22-15-3-1-2-14(10-15)19(27)23-16-6-4-13(5-7-16)20(28)29-12-17-11-18(26)25-8-9-30-21(25)24-17/h1-11H,12H2,(H,23,27)
InChIKeyJPIVJOFGTHJPQV-UHFFFAOYSA-N
MW439.88 g/mol
LogP4.02
Rot. Bonds5

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate (PubChem CID 46343424) has the molecular formula C21H14ClN3O4S and a molecular weight of 439.88 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate
PubChem CID46343424
Molecular FormulaC21H14ClN3O4S
Molecular Weight439.88 g/mol
Exact Mass439.04
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate
SMILESO=C(Nc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C21H14ClN3O4S/c22-15-3-1-2-14(10-15)19(27)23-16-6-4-13(5-7-16)20(28)29-12-17-11-18(26)25-8-9-30-21(25)24-17/h1-11H,12H2,(H,23,27)
InChIKeyJPIVJOFGTHJPQV-UHFFFAOYSA-N
XLogP4.02
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 46343411
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-fluorobenzoyl)amino]benzoate
CID 46343412
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate
CID 7734276
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-bromobenzoate
CID 2653790
(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 3-(methylsulfamoyl)benzoate
CID 3441747
(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 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274928
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-chlorophenyl)sulfonylamino]acetate
CID 18774958
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-fluorobenzoyl)amino]benzoate
CID 46343476
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 16508114
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 4009223

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate (CID 46343424) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate is O=C(Nc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1)c1cccc(Cl)c1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate?
The InChIKey is JPIVJOFGTHJPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O4S/c22-15-3-1-2-14(10-15)19(27)23-16-6-4-13(5-7-16)20(28)29-12-17-11-18(26)25-8-9-30-21(25)24-17/h1-11H,12H2,(H,23,27).
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate has a molecular weight of 439.88 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 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-[(3-chlorobenzoyl)amino]benzoate is sourced from PubChem (CID 46343424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).