N-(3-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

C13H9FN2O2S — CID 716636

IUPACN-(3-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2cccc(F)c2)c2ccccc21
InChIInChI=1S/C13H9FN2O2S/c14-9-4-3-5-10(8-9)15-13-11-6-1-2-7-12(11)19(17,18)16-13/h1-8H,(H,15,16)
InChIKeyGITBCXPACLQMKT-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.39
Rot. Bonds1

About N-(3-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

N-(3-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 716636) has the molecular formula C13H9FN2O2S and a molecular weight of 276.29 g/mol. Its IUPAC name is N-(3-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(3-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID716636
Molecular FormulaC13H9FN2O2S
Molecular Weight276.29 g/mol
Exact Mass276.04
IUPAC NameN-(3-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2cccc(F)c2)c2ccccc21
InChIInChI=1S/C13H9FN2O2S/c14-9-4-3-5-10(8-9)15-13-11-6-1-2-7-12(11)19(17,18)16-13/h1-8H,(H,15,16)
InChIKeyGITBCXPACLQMKT-UHFFFAOYSA-N
XLogP2.39
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(3-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (CID 716636) is N-(3-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(3-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(3-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is O=S1(=O)N=C(Nc2cccc(F)c2)c2ccccc21.
What is the InChIKey of N-(3-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is GITBCXPACLQMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O2S/c14-9-4-3-5-10(8-9)15-13-11-6-1-2-7-12(11)19(17,18)16-13/h1-8H,(H,15,16).
What are the key properties of N-(3-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(3-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 276.29 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 716636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).