6-methoxy-1,1-dioxo-2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one

C22H21NO7S — CID 10670907

IUPAC6-methoxy-1,1-dioxo-2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(c3ccccc3)C(=O)OC1)C2=O
InChIInChI=1S/C22H21NO7S/c1-13(2)16-9-15(28-3)10-18-20(16)21(24)23(31(18,26)27)12-30-17-11-29-22(25)19(17)14-7-5-4-6-8-14/h4-10,13H,11-12H2,1-3H3
InChIKeyBGWUSOLMGXQVKF-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.91
Rot. Bonds6

About 6-methoxy-1,1-dioxo-2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one

6-methoxy-1,1-dioxo-2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 10670907) has the molecular formula C22H21NO7S and a molecular weight of 443.48 g/mol. Its IUPAC name is 6-methoxy-1,1-dioxo-2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-methoxy-1,1-dioxo-2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID10670907
Molecular FormulaC22H21NO7S
Molecular Weight443.48 g/mol
Exact Mass443.10
IUPAC Name6-methoxy-1,1-dioxo-2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(c3ccccc3)C(=O)OC1)C2=O
InChIInChI=1S/C22H21NO7S/c1-13(2)16-9-15(28-3)10-18-20(16)21(24)23(31(18,26)27)12-30-17-11-29-22(25)19(17)14-7-5-4-6-8-14/h4-10,13H,11-12H2,1-3H3
InChIKeyBGWUSOLMGXQVKF-UHFFFAOYSA-N
XLogP2.91
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,1-dioxo-2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 6-methoxy-1,1-dioxo-2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one (CID 10670907) is 6-methoxy-1,1-dioxo-2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-methoxy-1,1-dioxo-2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 6-methoxy-1,1-dioxo-2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one is COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(c3ccccc3)C(=O)OC1)C2=O.
What is the InChIKey of 6-methoxy-1,1-dioxo-2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is BGWUSOLMGXQVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7S/c1-13(2)16-9-15(28-3)10-18-20(16)21(24)23(31(18,26)27)12-30-17-11-29-22(25)19(17)14-7-5-4-6-8-14/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 6-methoxy-1,1-dioxo-2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one?
6-methoxy-1,1-dioxo-2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 443.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,1-dioxo-2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 10670907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).