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

C17H11BrN2O4S — CID 2648717

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2cc(=O)n3ccsc3n2)oc2ccc(Br)cc12
InChIInChI=1S/C17H11BrN2O4S/c1-9-12-6-10(18)2-3-13(12)24-15(9)16(22)23-8-11-7-14(21)20-4-5-25-17(20)19-11/h2-7H,8H2,1H3
InChIKeyRLQQHRPUAMWLFO-UHFFFAOYSA-N
MW419.26 g/mol
LogP3.93
Rot. Bonds3

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2648717) has the molecular formula C17H11BrN2O4S and a molecular weight of 419.26 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID2648717
Molecular FormulaC17H11BrN2O4S
Molecular Weight419.26 g/mol
Exact Mass417.96
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2cc(=O)n3ccsc3n2)oc2ccc(Br)cc12
InChIInChI=1S/C17H11BrN2O4S/c1-9-12-6-10(18)2-3-13(12)24-15(9)16(22)23-8-11-7-14(21)20-4-5-25-17(20)19-11/h2-7H,8H2,1H3
InChIKeyRLQQHRPUAMWLFO-UHFFFAOYSA-N
XLogP3.93
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 2648717) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCc2cc(=O)n3ccsc3n2)oc2ccc(Br)cc12.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is RLQQHRPUAMWLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O4S/c1-9-12-6-10(18)2-3-13(12)24-15(9)16(22)23-8-11-7-14(21)20-4-5-25-17(20)19-11/h2-7H,8H2,1H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 419.26 g/mol, XLogP of 3.93, 3 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 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2648717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).