3-(1,3-benzothiazol-7-yl)-2-diazenylaniline

C13H10N4S — CID 90993799

IUPAC3-(1,3-benzothiazol-7-yl)-2-diazenylaniline
SMILES[H]/N=N/c1c(N)cccc1-c1cccc2ncsc12
InChIInChI=1S/C13H10N4S/c14-10-5-1-3-8(12(10)17-15)9-4-2-6-11-13(9)18-7-16-11/h1-7,15H,14H2/b17-15+
InChIKeyZMRLOLTUGLCMKN-BMRADRMJSA-N
MW254.32 g/mol
LogP4.21
Rot. Bonds2

About 3-(1,3-benzothiazol-7-yl)-2-diazenylaniline

3-(1,3-benzothiazol-7-yl)-2-diazenylaniline (PubChem CID 90993799) has the molecular formula C13H10N4S and a molecular weight of 254.32 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-7-yl)-2-diazenylaniline.

Molecular Properties

Compound Name3-(1,3-benzothiazol-7-yl)-2-diazenylaniline
PubChem CID90993799
Molecular FormulaC13H10N4S
Molecular Weight254.32 g/mol
Exact Mass254.06
IUPAC Name3-(1,3-benzothiazol-7-yl)-2-diazenylaniline
SMILES[H]/N=N/c1c(N)cccc1-c1cccc2ncsc12
InChIInChI=1S/C13H10N4S/c14-10-5-1-3-8(12(10)17-15)9-4-2-6-11-13(9)18-7-16-11/h1-7,15H,14H2/b17-15+
InChIKeyZMRLOLTUGLCMKN-BMRADRMJSA-N
XLogP4.21
TPSA75.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-7-yl)-2-diazenylaniline?
The IUPAC name of 3-(1,3-benzothiazol-7-yl)-2-diazenylaniline (CID 90993799) is 3-(1,3-benzothiazol-7-yl)-2-diazenylaniline.
What is the SMILES notation for 3-(1,3-benzothiazol-7-yl)-2-diazenylaniline?
The canonical SMILES for 3-(1,3-benzothiazol-7-yl)-2-diazenylaniline is [H]/N=N/c1c(N)cccc1-c1cccc2ncsc12.
What is the InChIKey of 3-(1,3-benzothiazol-7-yl)-2-diazenylaniline?
The InChIKey is ZMRLOLTUGLCMKN-BMRADRMJSA-N. The full InChI is InChI=1S/C13H10N4S/c14-10-5-1-3-8(12(10)17-15)9-4-2-6-11-13(9)18-7-16-11/h1-7,15H,14H2/b17-15+.
What are the key properties of 3-(1,3-benzothiazol-7-yl)-2-diazenylaniline?
3-(1,3-benzothiazol-7-yl)-2-diazenylaniline has a molecular weight of 254.32 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-7-yl)-2-diazenylaniline is sourced from PubChem (CID 90993799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).