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

C14H11Cl2N3S — CID 104725890

IUPAC5-N-(2,5-dichloro-4-methylphenyl)-1,3-benzothiazole-4,5-diamine
SMILESCc1cc(Cl)c(Nc2ccc3scnc3c2N)cc1Cl
InChIInChI=1S/C14H11Cl2N3S/c1-7-4-9(16)11(5-8(7)15)19-10-2-3-12-14(13(10)17)18-6-20-12/h2-6,19H,17H2,1H3
InChIKeyRUAFJWGMIUOMPL-UHFFFAOYSA-N
MW324.24 g/mol
LogP5.24
Rot. Bonds2

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

5-N-(2,5-dichloro-4-methylphenyl)-1,3-benzothiazole-4,5-diamine (PubChem CID 104725890) has the molecular formula C14H11Cl2N3S and a molecular weight of 324.24 g/mol. Its IUPAC name is 5-N-(2,5-dichloro-4-methylphenyl)-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(2,5-dichloro-4-methylphenyl)-1,3-benzothiazole-4,5-diamine
PubChem CID104725890
Molecular FormulaC14H11Cl2N3S
Molecular Weight324.24 g/mol
Exact Mass323.01
IUPAC Name5-N-(2,5-dichloro-4-methylphenyl)-1,3-benzothiazole-4,5-diamine
SMILESCc1cc(Cl)c(Nc2ccc3scnc3c2N)cc1Cl
InChIInChI=1S/C14H11Cl2N3S/c1-7-4-9(16)11(5-8(7)15)19-10-2-3-12-14(13(10)17)18-6-20-12/h2-6,19H,17H2,1H3
InChIKeyRUAFJWGMIUOMPL-UHFFFAOYSA-N
XLogP5.24
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.24
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-4,5-diamine
CID 43451317
5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine
CID 43383093
5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine
CID 82761384
5-N-(3-chloro-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine
CID 43451381
5-chloro-1,3-benzothiazol-4-amine
CID 21486281
5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine
CID 79352825
2-N-(2,5-dichloro-4-methylphenyl)-4-methylpyridine-2,3-diamine
CID 113445735
5-N-(4-ethoxyphenyl)-1,3-benzothiazole-4,5-diamine
CID 43451301
5-N-(3-ethylphenyl)-1,3-benzothiazole-4,5-diamine
CID 43451362
5-N-(2,2-dimethylcyclopentyl)-1,3-benzothiazole-4,5-diamine
CID 79861399
2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol
CID 65315305
5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine
CID 63406027

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,5-dichloro-4-methylphenyl)-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-(2,5-dichloro-4-methylphenyl)-1,3-benzothiazole-4,5-diamine (CID 104725890) is 5-N-(2,5-dichloro-4-methylphenyl)-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-(2,5-dichloro-4-methylphenyl)-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-(2,5-dichloro-4-methylphenyl)-1,3-benzothiazole-4,5-diamine is Cc1cc(Cl)c(Nc2ccc3scnc3c2N)cc1Cl.
What is the InChIKey of 5-N-(2,5-dichloro-4-methylphenyl)-1,3-benzothiazole-4,5-diamine?
The InChIKey is RUAFJWGMIUOMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3S/c1-7-4-9(16)11(5-8(7)15)19-10-2-3-12-14(13(10)17)18-6-20-12/h2-6,19H,17H2,1H3.
What are the key properties of 5-N-(2,5-dichloro-4-methylphenyl)-1,3-benzothiazole-4,5-diamine?
5-N-(2,5-dichloro-4-methylphenyl)-1,3-benzothiazole-4,5-diamine has a molecular weight of 324.24 g/mol, XLogP of 5.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,5-dichloro-4-methylphenyl)-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 104725890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).