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

C13H8Cl3N3S — CID 43451317

IUPAC5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-4,5-diamine
SMILESNc1c(Nc2cc(Cl)c(Cl)cc2Cl)ccc2scnc12
InChIInChI=1S/C13H8Cl3N3S/c14-6-3-8(16)10(4-7(6)15)19-9-1-2-11-13(12(9)17)18-5-20-11/h1-5,19H,17H2
InChIKeyMNSNXQQHQJTRMA-UHFFFAOYSA-N
MW344.65 g/mol
LogP5.58
Rot. Bonds2

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

5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-4,5-diamine (PubChem CID 43451317) has the molecular formula C13H8Cl3N3S and a molecular weight of 344.65 g/mol. Its IUPAC name is 5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-4,5-diamine
PubChem CID43451317
Molecular FormulaC13H8Cl3N3S
Molecular Weight344.65 g/mol
Exact Mass342.95
IUPAC Name5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-4,5-diamine
SMILESNc1c(Nc2cc(Cl)c(Cl)cc2Cl)ccc2scnc12
InChIInChI=1S/C13H8Cl3N3S/c14-6-3-8(16)10(4-7(6)15)19-9-1-2-11-13(12(9)17)18-5-20-11/h1-5,19H,17H2
InChIKeyMNSNXQQHQJTRMA-UHFFFAOYSA-N
XLogP5.58
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.65
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-4,5-diamine (CID 43451317) is 5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-4,5-diamine is Nc1c(Nc2cc(Cl)c(Cl)cc2Cl)ccc2scnc12.
What is the InChIKey of 5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-4,5-diamine?
The InChIKey is MNSNXQQHQJTRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3N3S/c14-6-3-8(16)10(4-7(6)15)19-9-1-2-11-13(12(9)17)18-5-20-11/h1-5,19H,17H2.
What are the key properties of 5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-4,5-diamine?
5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-4,5-diamine has a molecular weight of 344.65 g/mol, XLogP of 5.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 43451317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).