(2-amino-1,3-benzothiazol-6-yl) 2,4,6-trichlorobenzenesulfonate

C13H7Cl3N2O3S2 — CID 87123551

IUPAC(2-amino-1,3-benzothiazol-6-yl) 2,4,6-trichlorobenzenesulfonate
SMILESNc1nc2ccc(OS(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)cc2s1
InChIInChI=1S/C13H7Cl3N2O3S2/c14-6-3-8(15)12(9(16)4-6)23(19,20)21-7-1-2-10-11(5-7)22-13(17)18-10/h1-5H,(H2,17,18)
InChIKeyNTFOBHHNYKVHOY-UHFFFAOYSA-N
MW409.70 g/mol
LogP4.61
Rot. Bonds3

About (2-amino-1,3-benzothiazol-6-yl) 2,4,6-trichlorobenzenesulfonate

(2-amino-1,3-benzothiazol-6-yl) 2,4,6-trichlorobenzenesulfonate (PubChem CID 87123551) has the molecular formula C13H7Cl3N2O3S2 and a molecular weight of 409.70 g/mol. Its IUPAC name is (2-amino-1,3-benzothiazol-6-yl) 2,4,6-trichlorobenzenesulfonate.

Molecular Properties

Compound Name(2-amino-1,3-benzothiazol-6-yl) 2,4,6-trichlorobenzenesulfonate
PubChem CID87123551
Molecular FormulaC13H7Cl3N2O3S2
Molecular Weight409.70 g/mol
Exact Mass407.90
IUPAC Name(2-amino-1,3-benzothiazol-6-yl) 2,4,6-trichlorobenzenesulfonate
SMILESNc1nc2ccc(OS(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)cc2s1
InChIInChI=1S/C13H7Cl3N2O3S2/c14-6-3-8(15)12(9(16)4-6)23(19,20)21-7-1-2-10-11(5-7)22-13(17)18-10/h1-5H,(H2,17,18)
InChIKeyNTFOBHHNYKVHOY-UHFFFAOYSA-N
XLogP4.61
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.70
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-benzothiazol-6-yl) 2,4,6-trichlorobenzenesulfonate?
The IUPAC name of (2-amino-1,3-benzothiazol-6-yl) 2,4,6-trichlorobenzenesulfonate (CID 87123551) is (2-amino-1,3-benzothiazol-6-yl) 2,4,6-trichlorobenzenesulfonate.
What is the SMILES notation for (2-amino-1,3-benzothiazol-6-yl) 2,4,6-trichlorobenzenesulfonate?
The canonical SMILES for (2-amino-1,3-benzothiazol-6-yl) 2,4,6-trichlorobenzenesulfonate is Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)cc2s1.
What is the InChIKey of (2-amino-1,3-benzothiazol-6-yl) 2,4,6-trichlorobenzenesulfonate?
The InChIKey is NTFOBHHNYKVHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3N2O3S2/c14-6-3-8(15)12(9(16)4-6)23(19,20)21-7-1-2-10-11(5-7)22-13(17)18-10/h1-5H,(H2,17,18).
What are the key properties of (2-amino-1,3-benzothiazol-6-yl) 2,4,6-trichlorobenzenesulfonate?
(2-amino-1,3-benzothiazol-6-yl) 2,4,6-trichlorobenzenesulfonate has a molecular weight of 409.70 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-benzothiazol-6-yl) 2,4,6-trichlorobenzenesulfonate is sourced from PubChem (CID 87123551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).