1,1-dioxo-1,2-benzothiazol-3-one;7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one

C14H10N2O7S2 — CID 70376459

IUPAC1,1-dioxo-1,2-benzothiazol-3-one;7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2c(O)cccc21.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C7H5NO4S.C7H5NO3S/c9-5-3-1-2-4-6(5)13(11,12)8-7(4)10;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-3,9H,(H,8,10);1-4H,(H,8,9)
InChIKeyQATSCVNEZNHAAQ-UHFFFAOYSA-N
MW382.38 g/mol
LogP-0.06
Rot. Bonds

About 1,1-dioxo-1,2-benzothiazol-3-one;7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one

1,1-dioxo-1,2-benzothiazol-3-one;7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 70376459) has the molecular formula C14H10N2O7S2 and a molecular weight of 382.38 g/mol. Its IUPAC name is 1,1-dioxo-1,2-benzothiazol-3-one;7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-1,2-benzothiazol-3-one;7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID70376459
Molecular FormulaC14H10N2O7S2
Molecular Weight382.38 g/mol
Exact Mass381.99
IUPAC Name1,1-dioxo-1,2-benzothiazol-3-one;7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2c(O)cccc21.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C7H5NO4S.C7H5NO3S/c9-5-3-1-2-4-6(5)13(11,12)8-7(4)10;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-3,9H,(H,8,10);1-4H,(H,8,9)
InChIKeyQATSCVNEZNHAAQ-UHFFFAOYSA-N
XLogP-0.06
TPSA146.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one (CID 70376459) is 1,1-dioxo-1,2-benzothiazol-3-one;7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-1,2-benzothiazol-3-one;7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-1,2-benzothiazol-3-one;7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one is O=C1NS(=O)(=O)c2c(O)cccc21.O=C1NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-1,2-benzothiazol-3-one;7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is QATSCVNEZNHAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4S.C7H5NO3S/c9-5-3-1-2-4-6(5)13(11,12)8-7(4)10;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-3,9H,(H,8,10);1-4H,(H,8,9).
What are the key properties of 1,1-dioxo-1,2-benzothiazol-3-one;7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one?
1,1-dioxo-1,2-benzothiazol-3-one;7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 382.38 g/mol, XLogP of -0.06, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1,2-benzothiazol-3-one;7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 70376459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).