(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate

C24H20ClN3O7S — CID 16508114

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1OC
InChIInChI=1S/C24H20ClN3O7S/c1-32-18-6-4-15(25)10-17(18)27-21(29)13-34-19-5-3-14(9-20(19)33-2)23(31)35-12-16-11-22(30)28-7-8-36-24(28)26-16/h3-11H,12-13H2,1-2H3,(H,27,29)
InChIKeyGGIPOEIBKUKJEL-UHFFFAOYSA-N
MW529.96 g/mol
LogP3.80
Rot. Bonds9

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 16508114) has the molecular formula C24H20ClN3O7S and a molecular weight of 529.96 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
PubChem CID16508114
Molecular FormulaC24H20ClN3O7S
Molecular Weight529.96 g/mol
Exact Mass529.07
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1OC
InChIInChI=1S/C24H20ClN3O7S/c1-32-18-6-4-15(25)10-17(18)27-21(29)13-34-19-5-3-14(9-20(19)33-2)23(31)35-12-16-11-22(30)28-7-8-36-24(28)26-16/h3-11H,12-13H2,1-2H3,(H,27,29)
InChIKeyGGIPOEIBKUKJEL-UHFFFAOYSA-N
XLogP3.80
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.96
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 5024816
N-[5-chloro-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(3-methylphenoxy)acetamide
CID 53092245
(5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 28572960
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 3374878
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 42969112
[2-(ethylamino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25442275
N-[5-chloro-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 51695102
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-chlorobenzoyl)amino]benzoate
CID 46343424
[2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 3279488
[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308886
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274928
N-[5-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(3-methylphenoxy)acetamide
CID 53092280

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate (CID 16508114) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate is COc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1OC.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is GGIPOEIBKUKJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O7S/c1-32-18-6-4-15(25)10-17(18)27-21(29)13-34-19-5-3-14(9-20(19)33-2)23(31)35-12-16-11-22(30)28-7-8-36-24(28)26-16/h3-11H,12-13H2,1-2H3,(H,27,29).
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 529.96 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 16508114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).