6-methoxy-1,1-dioxo-2-[(3-oxoinden-1-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one

C21H19NO6S — CID 10835541

IUPAC6-methoxy-1,1-dioxo-2-[(3-oxoinden-1-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=CC(=O)c3ccccc31)C2=O
InChIInChI=1S/C21H19NO6S/c1-12(2)16-8-13(27-3)9-19-20(16)21(24)22(29(19,25)26)11-28-18-10-17(23)14-6-4-5-7-15(14)18/h4-10,12H,11H2,1-3H3
InChIKeyUGGNOONTFRGJKI-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.17
Rot. Bonds5

About 6-methoxy-1,1-dioxo-2-[(3-oxoinden-1-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one

6-methoxy-1,1-dioxo-2-[(3-oxoinden-1-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 10835541) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is 6-methoxy-1,1-dioxo-2-[(3-oxoinden-1-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-methoxy-1,1-dioxo-2-[(3-oxoinden-1-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID10835541
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name6-methoxy-1,1-dioxo-2-[(3-oxoinden-1-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=CC(=O)c3ccccc31)C2=O
InChIInChI=1S/C21H19NO6S/c1-12(2)16-8-13(27-3)9-19-20(16)21(24)22(29(19,25)26)11-28-18-10-17(23)14-6-4-5-7-15(14)18/h4-10,12H,11H2,1-3H3
InChIKeyUGGNOONTFRGJKI-UHFFFAOYSA-N
XLogP3.17
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Phosphoric acid diethyl ester 4-isopropyl-6-methoxy-1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethyl ester
CID 9866842
(6-Methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10321894
6-Methoxy-2-[(1-methyl-2-oxoquinolin-4-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
CID 10527174
2-(3-chloro-6-methyl-2-oxo-2H-pyran-4yl)oxymethyl-4-isopropyl-6-methoxysaccharin
CID 10670178
2-(2,5-Dihydro-2-oxo-3-phenylfuran-4-yl)oxymethyl-4-isopropyl-6-methoxysaccharin
CID 10670907
2-[(3-Benzoyl-6-methyl-2-oxopyran-4-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
CID 10505465
2-[(1,2-Dimethyl-6-oxo-4-pyridinyl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
CID 10549313
6-Methoxy-2-[(2-methyl-3-oxocyclopenten-1-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
CID 10571766
2-[(4-chloro-5-oxo-2H-furan-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
CID 10573143
6-Methoxy-1,1-dioxo-2-[(2-oxothiochromen-4-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one
CID 10599457
2-[(1-benzyl-5-oxo-2H-pyrrol-3-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
CID 10647461
2-[(2-Benzyl-3-oxocyclopenten-1-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
CID 10671458

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,1-dioxo-2-[(3-oxoinden-1-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 6-methoxy-1,1-dioxo-2-[(3-oxoinden-1-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one (CID 10835541) is 6-methoxy-1,1-dioxo-2-[(3-oxoinden-1-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-methoxy-1,1-dioxo-2-[(3-oxoinden-1-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 6-methoxy-1,1-dioxo-2-[(3-oxoinden-1-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one is COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=CC(=O)c3ccccc31)C2=O.
What is the InChIKey of 6-methoxy-1,1-dioxo-2-[(3-oxoinden-1-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is UGGNOONTFRGJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-12(2)16-8-13(27-3)9-19-20(16)21(24)22(29(19,25)26)11-28-18-10-17(23)14-6-4-5-7-15(14)18/h4-10,12H,11H2,1-3H3.
What are the key properties of 6-methoxy-1,1-dioxo-2-[(3-oxoinden-1-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one?
6-methoxy-1,1-dioxo-2-[(3-oxoinden-1-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 413.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,1-dioxo-2-[(3-oxoinden-1-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 10835541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).