2-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

C24H25NO9S — CID 70045865

IUPAC2-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1c(C(C)=O)c(OC)c3ccoc3c1OC)C2=O
InChIInChI=1S/C24H25NO9S/c1-12(2)16-9-14(30-4)10-17-19(16)24(27)25(35(17,28)29)11-34-22-18(13(3)26)20(31-5)15-7-8-33-21(15)23(22)32-6/h7-10,12H,11H2,1-6H3
InChIKeyVIIZQSYUDKFSAG-UHFFFAOYSA-N
MW503.53 g/mol
LogP3.97
Rot. Bonds8

About 2-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

2-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 70045865) has the molecular formula C24H25NO9S and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID70045865
Molecular FormulaC24H25NO9S
Molecular Weight503.53 g/mol
Exact Mass503.13
IUPAC Name2-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1c(C(C)=O)c(OC)c3ccoc3c1OC)C2=O
InChIInChI=1S/C24H25NO9S/c1-12(2)16-9-14(30-4)10-17-19(16)24(27)25(35(17,28)29)11-34-22-18(13(3)26)20(31-5)15-7-8-33-21(15)23(22)32-6/h7-10,12H,11H2,1-6H3
InChIKeyVIIZQSYUDKFSAG-UHFFFAOYSA-N
XLogP3.97
TPSA121.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (CID 70045865) is 2-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1c(C(C)=O)c(OC)c3ccoc3c1OC)C2=O.
What is the InChIKey of 2-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is VIIZQSYUDKFSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO9S/c1-12(2)16-9-14(30-4)10-17-19(16)24(27)25(35(17,28)29)11-34-22-18(13(3)26)20(31-5)15-7-8-33-21(15)23(22)32-6/h7-10,12H,11H2,1-6H3.
What are the key properties of 2-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
2-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 503.53 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 70045865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).