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

C13H8Cl2N2S2 — CID 106891279

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline
SMILESNc1cc(Cl)c(Sc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C13H8Cl2N2S2/c14-8-5-7(16)6-9(15)12(8)19-13-17-10-3-1-2-4-11(10)18-13/h1-6H,16H2
InChIKeyAJKCUNCERIPLBQ-UHFFFAOYSA-N
MW327.26 g/mol
LogP5.34
Rot. Bonds2

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

4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline (PubChem CID 106891279) has the molecular formula C13H8Cl2N2S2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline
PubChem CID106891279
Molecular FormulaC13H8Cl2N2S2
Molecular Weight327.26 g/mol
Exact Mass325.95
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline
SMILESNc1cc(Cl)c(Sc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C13H8Cl2N2S2/c14-8-5-7(16)6-9(15)12(8)19-13-17-10-3-1-2-4-11(10)18-13/h1-6H,16H2
InChIKeyAJKCUNCERIPLBQ-UHFFFAOYSA-N
XLogP5.34
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.26
LogP ≤ 55.34
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

5-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorobenzamide
CID 107198338
3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline
CID 60875381
2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole
CID 83156623
6-(1,3-benzothiazol-2-ylsulfanyl)-5-chloropyrimidin-4-amine
CID 114049977
4-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazol-2-amine
CID 90885082
2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 60726972
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline
CID 104630885
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde
CID 63802848
4-(1,3-benzothiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 80886924
2-(2-chloroquinazolin-4-yl)sulfanyl-1,3-benzothiazole
CID 22693192

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline (CID 106891279) is 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline is Nc1cc(Cl)c(Sc2nc3ccccc3s2)c(Cl)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline?
The InChIKey is AJKCUNCERIPLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2S2/c14-8-5-7(16)6-9(15)12(8)19-13-17-10-3-1-2-4-11(10)18-13/h1-6H,16H2.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline?
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline has a molecular weight of 327.26 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline is sourced from PubChem (CID 106891279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).