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

C15H13NO6S3 — CID 23523719

IUPAC2-[(4-methoxyphenyl)sulfonylsulfanylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(S(=O)(=O)SCN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C15H13NO6S3/c1-22-11-6-8-12(9-7-11)25(20,21)23-10-16-15(17)13-4-2-3-5-14(13)24(16,18)19/h2-9H,10H2,1H3
InChIKeyYUZWKYBWFYIWOX-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.92
Rot. Bonds5

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

2-[(4-methoxyphenyl)sulfonylsulfanylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 23523719) has the molecular formula C15H13NO6S3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfonylsulfanylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)sulfonylsulfanylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID23523719
Molecular FormulaC15H13NO6S3
Molecular Weight399.47 g/mol
Exact Mass398.99
IUPAC Name2-[(4-methoxyphenyl)sulfonylsulfanylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(S(=O)(=O)SCN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C15H13NO6S3/c1-22-11-6-8-12(9-7-11)25(20,21)23-10-16-15(17)13-4-2-3-5-14(13)24(16,18)19/h2-9H,10H2,1H3
InChIKeyYUZWKYBWFYIWOX-UHFFFAOYSA-N
XLogP1.92
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
N-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide
CID 54310983
N-(2-methoxyphenyl)-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methanesulfonamide
CID 53276867
2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815883
2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 51173526
2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 43882858
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate
CID 8663627
(2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100718442
(3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one
CID 17038691
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride
CID 131472183
2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 1399911
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2456327

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfonylsulfanylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(4-methoxyphenyl)sulfonylsulfanylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 23523719) is 2-[(4-methoxyphenyl)sulfonylsulfanylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)sulfonylsulfanylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(4-methoxyphenyl)sulfonylsulfanylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1ccc(S(=O)(=O)SCN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)sulfonylsulfanylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is YUZWKYBWFYIWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S3/c1-22-11-6-8-12(9-7-11)25(20,21)23-10-16-15(17)13-4-2-3-5-14(13)24(16,18)19/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)sulfonylsulfanylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(4-methoxyphenyl)sulfonylsulfanylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 399.47 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)sulfonylsulfanylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 23523719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).