5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine

C13H10ClN3S — CID 43383093

IUPAC5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine
SMILESNc1c(Nc2ccccc2Cl)ccc2scnc12
InChIInChI=1S/C13H10ClN3S/c14-8-3-1-2-4-9(8)17-10-5-6-11-13(12(10)15)16-7-18-11/h1-7,17H,15H2
InChIKeyLVJBWQMONFKITF-UHFFFAOYSA-N
MW275.76 g/mol
LogP4.28
Rot. Bonds2

About 5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine

5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine (PubChem CID 43383093) has the molecular formula C13H10ClN3S and a molecular weight of 275.76 g/mol. Its IUPAC name is 5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine
PubChem CID43383093
Molecular FormulaC13H10ClN3S
Molecular Weight275.76 g/mol
Exact Mass275.03
IUPAC Name5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine
SMILESNc1c(Nc2ccccc2Cl)ccc2scnc12
InChIInChI=1S/C13H10ClN3S/c14-8-3-1-2-4-9(8)17-10-5-6-11-13(12(10)15)16-7-18-11/h1-7,17H,15H2
InChIKeyLVJBWQMONFKITF-UHFFFAOYSA-N
XLogP4.28
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine (CID 43383093) is 5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine is Nc1c(Nc2ccccc2Cl)ccc2scnc12.
What is the InChIKey of 5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine?
The InChIKey is LVJBWQMONFKITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3S/c14-8-3-1-2-4-9(8)17-10-5-6-11-13(12(10)15)16-7-18-11/h1-7,17H,15H2.
What are the key properties of 5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine?
5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine has a molecular weight of 275.76 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 43383093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).