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

C13H9BrN2O2S — CID 734899

IUPACN-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccccc2Br)c2ccccc21
InChIInChI=1S/C13H9BrN2O2S/c14-10-6-2-3-7-11(10)15-13-9-5-1-4-8-12(9)19(17,18)16-13/h1-8H,(H,15,16)
InChIKeyMYVTVTBNHNVAOX-UHFFFAOYSA-N
MW337.20 g/mol
LogP3.01
Rot. Bonds1

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

N-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 734899) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is N-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID734899
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC NameN-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccccc2Br)c2ccccc21
InChIInChI=1S/C13H9BrN2O2S/c14-10-6-2-3-7-11(10)15-13-9-5-1-4-8-12(9)19(17,18)16-13/h1-8H,(H,15,16)
InChIKeyMYVTVTBNHNVAOX-UHFFFAOYSA-N
XLogP3.01
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 716638
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CID 118710110
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CID 4151004
CID 4151004
CID 716640
CID 716640
CID 894505
CID 894505
CID 72548265
CID 72548265
CID 164617432
CID 164617432
CID 716632
CID 716632
CID 716634
CID 716634
CID 716636
CID 716636

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (CID 734899) is N-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is O=S1(=O)N=C(Nc2ccccc2Br)c2ccccc21.
What is the InChIKey of N-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is MYVTVTBNHNVAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2S/c14-10-6-2-3-7-11(10)15-13-9-5-1-4-8-12(9)19(17,18)16-13/h1-8H,(H,15,16).
What are the key properties of N-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 337.20 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 734899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).