2-(4-methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one

C14H11NO4S — CID 1091413

IUPAC2-(4-methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(N2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C14H11NO4S/c1-19-11-8-6-10(7-9-11)15-14(16)12-4-2-3-5-13(12)20(15,17)18/h2-9H,1H3
InChIKeyABPOROVWVOHNCX-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.04
Rot. Bonds2

About 2-(4-methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one

2-(4-methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 1091413) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID1091413
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name2-(4-methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(N2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C14H11NO4S/c1-19-11-8-6-10(7-9-11)15-14(16)12-4-2-3-5-13(12)20(15,17)18/h2-9H,1H3
InChIKeyABPOROVWVOHNCX-UHFFFAOYSA-N
XLogP2.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 1091413) is 2-(4-methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one is COc1ccc(N2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is ABPOROVWVOHNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c1-19-11-8-6-10(7-9-11)15-14(16)12-4-2-3-5-13(12)20(15,17)18/h2-9H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(4-methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 289.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 1091413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).