1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine

C13H10N2O2S — CID 686902

IUPAC1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccccc2)c2ccccc21
InChIInChI=1S/C13H10N2O2S/c16-18(17)12-9-5-4-8-11(12)13(15-18)14-10-6-2-1-3-7-10/h1-9H,(H,14,15)
InChIKeyPMSHCTAHVFWNET-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.25
Rot. Bonds1

About 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine

1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine (PubChem CID 686902) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine
PubChem CID686902
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccccc2)c2ccccc21
InChIInChI=1S/C13H10N2O2S/c16-18(17)12-9-5-4-8-11(12)13(15-18)14-10-6-2-1-3-7-10/h1-9H,(H,14,15)
InChIKeyPMSHCTAHVFWNET-UHFFFAOYSA-N
XLogP2.25
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine?
The IUPAC name of 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine (CID 686902) is 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine.
What is the SMILES notation for 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine?
The canonical SMILES for 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine is O=S1(=O)N=C(Nc2ccccc2)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine?
The InChIKey is PMSHCTAHVFWNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c16-18(17)12-9-5-4-8-11(12)13(15-18)14-10-6-2-1-3-7-10/h1-9H,(H,14,15).
What are the key properties of 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine?
1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine has a molecular weight of 258.30 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine is sourced from PubChem (CID 686902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).