sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate

C18H18NNaO3S3 — CID 23712841

IUPACsodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate
SMILESCCC(=S)/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H19NO3S3.Na/c1-2-14(23)12-17-19(10-5-11-25(20,21)22)18-15-7-4-3-6-13(15)8-9-16(18)24-17;/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,20,21,22);/q;+1/p-1/b17-12-;
InChIKeyIAHRCIOQHLPWEY-HBPAQXCTSA-M
MW415.54 g/mol
LogP1.31
Rot. Bonds6

About sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate

sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate (PubChem CID 23712841) has the molecular formula C18H18NNaO3S3 and a molecular weight of 415.54 g/mol. Its IUPAC name is sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate
PubChem CID23712841
Molecular FormulaC18H18NNaO3S3
Molecular Weight415.54 g/mol
Exact Mass415.03
IUPAC Namesodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate
SMILESCCC(=S)/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H19NO3S3.Na/c1-2-14(23)12-17-19(10-5-11-25(20,21)22)18-15-7-4-3-6-13(15)8-9-16(18)24-17;/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,20,21,22);/q;+1/p-1/b17-12-;
InChIKeyIAHRCIOQHLPWEY-HBPAQXCTSA-M
XLogP1.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate?
The IUPAC name of sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate (CID 23712841) is sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate?
The canonical SMILES for sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate is CCC(=S)/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate?
The InChIKey is IAHRCIOQHLPWEY-HBPAQXCTSA-M. The full InChI is InChI=1S/C18H19NO3S3.Na/c1-2-14(23)12-17-19(10-5-11-25(20,21)22)18-15-7-4-3-6-13(15)8-9-16(18)24-17;/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,20,21,22);/q;+1/p-1/b17-12-;.
What are the key properties of sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate?
sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate has a molecular weight of 415.54 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 23712841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).