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

C24H25NO6S — CID 10671458

IUPAC2-[(2-benzyl-3-oxocyclopenten-1-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(COC1=C(Cc3ccccc3)C(=O)CC1)C2=O
InChIInChI=1S/C24H25NO6S/c1-15(2)18-12-17(30-3)13-22-23(18)24(27)25(32(22,28)29)14-31-21-10-9-20(26)19(21)11-16-7-5-4-6-8-16/h4-8,12-13,15H,9-11,14H2,1-3H3
InChIKeyWBEZUEWNCWTAKO-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.80
Rot. Bonds7

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

2-[(2-benzyl-3-oxocyclopenten-1-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 10671458) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-[(2-benzyl-3-oxocyclopenten-1-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(2-benzyl-3-oxocyclopenten-1-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID10671458
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Name2-[(2-benzyl-3-oxocyclopenten-1-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(COC1=C(Cc3ccccc3)C(=O)CC1)C2=O
InChIInChI=1S/C24H25NO6S/c1-15(2)18-12-17(30-3)13-22-23(18)24(27)25(32(22,28)29)14-31-21-10-9-20(26)19(21)11-16-7-5-4-6-8-16/h4-8,12-13,15H,9-11,14H2,1-3H3
InChIKeyWBEZUEWNCWTAKO-UHFFFAOYSA-N
XLogP3.80
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-3-oxocyclopenten-1-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(2-benzyl-3-oxocyclopenten-1-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (CID 10671458) is 2-[(2-benzyl-3-oxocyclopenten-1-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(2-benzyl-3-oxocyclopenten-1-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(2-benzyl-3-oxocyclopenten-1-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(COC1=C(Cc3ccccc3)C(=O)CC1)C2=O.
What is the InChIKey of 2-[(2-benzyl-3-oxocyclopenten-1-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is WBEZUEWNCWTAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6S/c1-15(2)18-12-17(30-3)13-22-23(18)24(27)25(32(22,28)29)14-31-21-10-9-20(26)19(21)11-16-7-5-4-6-8-16/h4-8,12-13,15H,9-11,14H2,1-3H3.
What are the key properties of 2-[(2-benzyl-3-oxocyclopenten-1-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
2-[(2-benzyl-3-oxocyclopenten-1-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 455.53 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-3-oxocyclopenten-1-yl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 10671458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).