2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one

C15H11NO5S — CID 70586777

IUPAC2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1cccc(C(=O)N2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C15H11NO5S/c1-21-11-6-4-5-10(9-11)14(17)16-15(18)12-7-2-3-8-13(12)22(16,19)20/h2-9H,1H3
InChIKeySRTFQUSJIRFAPW-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.68
Rot. Bonds2

About 2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one

2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 70586777) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID70586777
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Name2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1cccc(C(=O)N2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C15H11NO5S/c1-21-11-6-4-5-10(9-11)14(17)16-15(18)12-7-2-3-8-13(12)22(16,19)20/h2-9H,1H3
InChIKeySRTFQUSJIRFAPW-UHFFFAOYSA-N
XLogP1.68
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 569566
(3-chlorophenyl)-(9-methoxy-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone
CID 21203814
[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 95043086
2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108534205
(2-fluorophenyl)-(9-methoxy-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone
CID 21203809
(3,4-dimethoxyphenyl)-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methanone
CID 21203823
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
2-(3-methoxybenzoyl)-1,2-benzoselenazol-3-one
CID 162652693
3-(3-methoxybenzoyl)-1,3-benzoxazol-2-one
CID 20965381
1-(3-methoxybenzoyl)imidazolidin-2-one
CID 54776384
(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-phenylmethanone
CID 3637684

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 70586777) is 2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one is COc1cccc(C(=O)N2C(=O)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is SRTFQUSJIRFAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c1-21-11-6-4-5-10(9-11)14(17)16-15(18)12-7-2-3-8-13(12)22(16,19)20/h2-9H,1H3.
What are the key properties of 2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 317.32 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 70586777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).