6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one

C10H12N2O3S — CID 62387637

IUPAC6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one
SMILESCCCN1C(=O)c2ccc(N)cc2S1(=O)=O
InChIInChI=1S/C10H12N2O3S/c1-2-5-12-10(13)8-4-3-7(11)6-9(8)16(12,14)15/h3-4,6H,2,5,11H2,1H3
InChIKeyXEYAONWHVPTUMY-UHFFFAOYSA-N
MW240.28 g/mol
LogP0.82
Rot. Bonds2

About 6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one

6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one (PubChem CID 62387637) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one
PubChem CID62387637
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one
SMILESCCCN1C(=O)c2ccc(N)cc2S1(=O)=O
InChIInChI=1S/C10H12N2O3S/c1-2-5-12-10(13)8-4-3-7(11)6-9(8)16(12,14)15/h3-4,6H,2,5,11H2,1H3
InChIKeyXEYAONWHVPTUMY-UHFFFAOYSA-N
XLogP0.82
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 64789
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CID 11064601
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CID 5040456
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CID 2224401
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CID 16749975
CID 16749975
CID 162533685
CID 162533685
CID 1003709
CID 1003709
CID 4875218
CID 4875218
CID 24978665
CID 24978665

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one?
The IUPAC name of 6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one (CID 62387637) is 6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one?
The canonical SMILES for 6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one is CCCN1C(=O)c2ccc(N)cc2S1(=O)=O.
What is the InChIKey of 6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one?
The InChIKey is XEYAONWHVPTUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-2-5-12-10(13)8-4-3-7(11)6-9(8)16(12,14)15/h3-4,6H,2,5,11H2,1H3.
What are the key properties of 6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one?
6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one has a molecular weight of 240.28 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 62387637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).