2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline

C13H8Cl2N2OS — CID 107501103

IUPAC2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline
SMILESNc1cc(Cl)c(Cl)cc1Oc1nc2ccccc2s1
InChIInChI=1S/C13H8Cl2N2OS/c14-7-5-9(16)11(6-8(7)15)18-13-17-10-3-1-2-4-12(10)19-13/h1-6H,16H2
InChIKeyACNOZCJZGYTXHF-UHFFFAOYSA-N
MW311.19 g/mol
LogP4.98
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline

2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline (PubChem CID 107501103) has the molecular formula C13H8Cl2N2OS and a molecular weight of 311.19 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline
PubChem CID107501103
Molecular FormulaC13H8Cl2N2OS
Molecular Weight311.19 g/mol
Exact Mass309.97
IUPAC Name2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline
SMILESNc1cc(Cl)c(Cl)cc1Oc1nc2ccccc2s1
InChIInChI=1S/C13H8Cl2N2OS/c14-7-5-9(16)11(6-8(7)15)18-13-17-10-3-1-2-4-12(10)19-13/h1-6H,16H2
InChIKeyACNOZCJZGYTXHF-UHFFFAOYSA-N
XLogP4.98
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yloxy)-5-fluoroaniline
CID 62367674
4-(1,3-benzothiazol-2-yloxy)-3-fluoroaniline
CID 43259362
4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline
CID 114417456
2-(4-chlorophenoxy)-1,3-benzothiazole
CID 11837172
[4-(1,3-benzothiazol-2-yloxy)-2-chlorophenyl]methanamine
CID 102724687
1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol
CID 154645800
2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline
CID 81499967
2-(1,3-benzoxazol-2-yloxy)-4,5-dichloroaniline
CID 107501142
4,5-dichloro-2-(1,3,4-thiadiazol-2-yloxy)aniline
CID 107501029
2-methylsulfanyloxy-1,3-benzothiazole
CID 175220247
2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine
CID 63457269
4,5-dichloro-2-pyridin-2-yloxyaniline
CID 107501007

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline?
The IUPAC name of 2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline (CID 107501103) is 2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline?
The canonical SMILES for 2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline is Nc1cc(Cl)c(Cl)cc1Oc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline?
The InChIKey is ACNOZCJZGYTXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2OS/c14-7-5-9(16)11(6-8(7)15)18-13-17-10-3-1-2-4-12(10)19-13/h1-6H,16H2.
What are the key properties of 2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline?
2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline has a molecular weight of 311.19 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline is sourced from PubChem (CID 107501103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).