azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid)

C18H25N3O6S4 — CID 174972940

IUPACazane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid)
SMILESCCN1CSc2ccc(S(=O)(=O)O)cc21.CCN1CSc2ccc(S(=O)(=O)O)cc21.N
InChIInChI=1S/2C9H11NO3S2.H3N/c2*1-2-10-6-14-9-4-3-7(5-8(9)10)15(11,12)13;/h2*3-5H,2,6H2,1H3,(H,11,12,13);1H3
InChIKeyKWXQQFDIGWJZMA-UHFFFAOYSA-N
MW507.68 g/mol
LogP3.81
Rot. Bonds4

About azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid)

azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid) (PubChem CID 174972940) has the molecular formula C18H25N3O6S4 and a molecular weight of 507.68 g/mol. Its IUPAC name is azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid).

Molecular Properties

Compound Nameazane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid)
PubChem CID174972940
Molecular FormulaC18H25N3O6S4
Molecular Weight507.68 g/mol
Exact Mass507.06
IUPAC Nameazane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid)
SMILESCCN1CSc2ccc(S(=O)(=O)O)cc21.CCN1CSc2ccc(S(=O)(=O)O)cc21.N
InChIInChI=1S/2C9H11NO3S2.H3N/c2*1-2-10-6-14-9-4-3-7(5-8(9)10)15(11,12)13;/h2*3-5H,2,6H2,1H3,(H,11,12,13);1H3
InChIKeyKWXQQFDIGWJZMA-UHFFFAOYSA-N
XLogP3.81
TPSA150.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid)?
The IUPAC name of azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid) (CID 174972940) is azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid).
What is the SMILES notation for azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid)?
The canonical SMILES for azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid) is CCN1CSc2ccc(S(=O)(=O)O)cc21.CCN1CSc2ccc(S(=O)(=O)O)cc21.N.
What is the InChIKey of azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid)?
The InChIKey is KWXQQFDIGWJZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11NO3S2.H3N/c2*1-2-10-6-14-9-4-3-7(5-8(9)10)15(11,12)13;/h2*3-5H,2,6H2,1H3,(H,11,12,13);1H3.
What are the key properties of azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid)?
azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid) has a molecular weight of 507.68 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid) is sourced from PubChem (CID 174972940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).