8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride

C24H23ClN4O3S2 — CID 87929457

IUPAC8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride
SMILESCl.Cn1c(=NN)sc2ccccc21.O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
InChIInChI=1S/C16H13NO3S.C8H9N3S.ClH/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;1-11-6-4-2-3-5-7(6)12-8(11)10-9;/h1-11,17H,(H,18,19,20);2-5H,9H2,1H3;1H
InChIKeyHWSUDIXHHIDHAI-UHFFFAOYSA-N
MW515.06 g/mol
LogP5.27
Rot. Bonds3

About 8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride

8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride (PubChem CID 87929457) has the molecular formula C24H23ClN4O3S2 and a molecular weight of 515.06 g/mol. Its IUPAC name is 8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride.

Molecular Properties

Compound Name8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride
PubChem CID87929457
Molecular FormulaC24H23ClN4O3S2
Molecular Weight515.06 g/mol
Exact Mass514.09
IUPAC Name8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride
SMILESCl.Cn1c(=NN)sc2ccccc21.O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
InChIInChI=1S/C16H13NO3S.C8H9N3S.ClH/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;1-11-6-4-2-3-5-7(6)12-8(11)10-9;/h1-11,17H,(H,18,19,20);2-5H,9H2,1H3;1H
InChIKeyHWSUDIXHHIDHAI-UHFFFAOYSA-N
XLogP5.27
TPSA109.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride?
The IUPAC name of 8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride (CID 87929457) is 8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride.
What is the SMILES notation for 8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride?
The canonical SMILES for 8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride is Cl.Cn1c(=NN)sc2ccccc21.O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12.
What is the InChIKey of 8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride?
The InChIKey is HWSUDIXHHIDHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S.C8H9N3S.ClH/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;1-11-6-4-2-3-5-7(6)12-8(11)10-9;/h1-11,17H,(H,18,19,20);2-5H,9H2,1H3;1H.
What are the key properties of 8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride?
8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride has a molecular weight of 515.06 g/mol, XLogP of 5.27, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anilinonaphthalene-1-sulfonic acid;(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride is sourced from PubChem (CID 87929457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).