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

C18H21NO6S — CID 10571766

IUPAC6-methoxy-2-[(2-methyl-3-oxocyclopenten-1-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(C)C(=O)CC1)C2=O
InChIInChI=1S/C18H21NO6S/c1-10(2)13-7-12(24-4)8-16-17(13)18(21)19(26(16,22)23)9-25-15-6-5-14(20)11(15)3/h7-8,10H,5-6,9H2,1-4H3
InChIKeyKSDUXCOBEVKAEB-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.57
Rot. Bonds5

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

6-methoxy-2-[(2-methyl-3-oxocyclopenten-1-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 10571766) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is 6-methoxy-2-[(2-methyl-3-oxocyclopenten-1-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-methoxy-2-[(2-methyl-3-oxocyclopenten-1-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID10571766
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name6-methoxy-2-[(2-methyl-3-oxocyclopenten-1-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(C)C(=O)CC1)C2=O
InChIInChI=1S/C18H21NO6S/c1-10(2)13-7-12(24-4)8-16-17(13)18(21)19(26(16,22)23)9-25-15-6-5-14(20)11(15)3/h7-8,10H,5-6,9H2,1-4H3
InChIKeyKSDUXCOBEVKAEB-UHFFFAOYSA-N
XLogP2.57
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(2-methyl-3-oxocyclopenten-1-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 6-methoxy-2-[(2-methyl-3-oxocyclopenten-1-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (CID 10571766) is 6-methoxy-2-[(2-methyl-3-oxocyclopenten-1-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-methoxy-2-[(2-methyl-3-oxocyclopenten-1-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 6-methoxy-2-[(2-methyl-3-oxocyclopenten-1-yl)oxymethyl]-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(C)C(=O)CC1)C2=O.
What is the InChIKey of 6-methoxy-2-[(2-methyl-3-oxocyclopenten-1-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is KSDUXCOBEVKAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-10(2)13-7-12(24-4)8-16-17(13)18(21)19(26(16,22)23)9-25-15-6-5-14(20)11(15)3/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 6-methoxy-2-[(2-methyl-3-oxocyclopenten-1-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
6-methoxy-2-[(2-methyl-3-oxocyclopenten-1-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 379.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(2-methyl-3-oxocyclopenten-1-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 10571766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).