2-(4-Aminophenyl)benzothiazole

C13H10N2S — CID 234475

IUPAC4-(1,3-benzothiazol-2-yl)aniline
SMILESC1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)N
InChIInChI=1S/C13H10N2S/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2
InChIKeyWKRCOZSCENDENK-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.60
Rot. Bonds1

About 2-(4-Aminophenyl)benzothiazole

2-(4-Aminophenyl)benzothiazole (PubChem CID 234475) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name2-(4-Aminophenyl)benzothiazole
PubChem CID234475
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name4-(1,3-benzothiazol-2-yl)aniline
SMILESC1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)N
InChIInChI=1S/C13H10N2S/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2
InChIKeyWKRCOZSCENDENK-UHFFFAOYSA-N
XLogP3.60
TPSA67.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity238

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Accelerator DM
CID 8447
Accelerator CZ
CID 7232
N-(1,1-Dimethylethyl)-2-benzothiazolesulfenamide
CID 7230
2-Methylbenzothiazole
CID 8446
2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
Thioflavin T
CID 16953
2-Amino-6-methylbenzothiazole
CID 17335
7-Benzothiazolesulfonic acid, 2-(p-aminophenyl)-6-methyl-
CID 174223
2-(4-Aminophenyl)-6-methylbenzothiazole
CID 7087
4-(1,3-Benzothiazol-2-Yl)-2-Methylaniline
CID 384525
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
2-Phenylbenzothiazole
CID 13439

Frequently Asked Questions

What is the IUPAC name of 2-(4-Aminophenyl)benzothiazole?
The IUPAC name of 2-(4-Aminophenyl)benzothiazole (CID 234475) is 4-(1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 2-(4-Aminophenyl)benzothiazole?
The canonical SMILES for 2-(4-Aminophenyl)benzothiazole is C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)N.
What is the InChIKey of 2-(4-Aminophenyl)benzothiazole?
The InChIKey is WKRCOZSCENDENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2.
What are the key properties of 2-(4-Aminophenyl)benzothiazole?
2-(4-Aminophenyl)benzothiazole has a molecular weight of 226.30 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-Aminophenyl)benzothiazole is sourced from PubChem (CID 234475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).