(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate

C18H13ClN2O4S — CID 55380292

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2cc(=O)n3c(C)csc3n2)oc2ccc(Cl)cc12
InChIInChI=1S/C18H13ClN2O4S/c1-9-8-26-18-20-12(6-15(22)21(9)18)7-24-17(23)16-10(2)13-5-11(19)3-4-14(13)25-16/h3-6,8H,7H2,1-2H3
InChIKeySRDMBZZMLVSQIH-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.13
Rot. Bonds3

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 55380292) has the molecular formula C18H13ClN2O4S and a molecular weight of 388.83 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID55380292
Molecular FormulaC18H13ClN2O4S
Molecular Weight388.83 g/mol
Exact Mass388.03
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2cc(=O)n3c(C)csc3n2)oc2ccc(Cl)cc12
InChIInChI=1S/C18H13ClN2O4S/c1-9-8-26-18-20-12(6-15(22)21(9)18)7-24-17(23)16-10(2)13-5-11(19)3-4-14(13)25-16/h3-6,8H,7H2,1-2H3
InChIKeySRDMBZZMLVSQIH-UHFFFAOYSA-N
XLogP4.13
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-chlorophenyl)acetate
CID 7750372
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4-dimethylbenzoate
CID 7382179
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 55479274
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 7455115
propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate
CID 51111929
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzothiophene-2-carboxylate
CID 7887441
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355820
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860118
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate
CID 55385559
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 42986285
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466832

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate (CID 55380292) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCc2cc(=O)n3c(C)csc3n2)oc2ccc(Cl)cc12.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is SRDMBZZMLVSQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4S/c1-9-8-26-18-20-12(6-15(22)21(9)18)7-24-17(23)16-10(2)13-5-11(19)3-4-14(13)25-16/h3-6,8H,7H2,1-2H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 388.83 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55380292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).