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

C14H16NNaO3S3 — CID 23701559

IUPACsodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESCCC(=S)/C=C1\Sc2ccccc2N1CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H17NO3S3.Na/c1-2-11(19)10-14-15(8-5-9-21(16,17)18)12-6-3-4-7-13(12)20-14;/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,17,18);/q;+1/p-1/b14-10-;
InChIKeyWDRHCOWTQXVDMV-DZOOLQPHSA-M
MW365.48 g/mol
LogP0.16
Rot. Bonds6

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

sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 23701559) has the molecular formula C14H16NNaO3S3 and a molecular weight of 365.48 g/mol. Its IUPAC name is sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate
PubChem CID23701559
Molecular FormulaC14H16NNaO3S3
Molecular Weight365.48 g/mol
Exact Mass365.02
IUPAC Namesodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESCCC(=S)/C=C1\Sc2ccccc2N1CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H17NO3S3.Na/c1-2-11(19)10-14-15(8-5-9-21(16,17)18)12-6-3-4-7-13(12)20-14;/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,17,18);/q;+1/p-1/b14-10-;
InChIKeyWDRHCOWTQXVDMV-DZOOLQPHSA-M
XLogP0.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 50.16
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)-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The IUPAC name of sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 23701559) is sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The canonical SMILES for sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate is CCC(=S)/C=C1\Sc2ccccc2N1CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The InChIKey is WDRHCOWTQXVDMV-DZOOLQPHSA-M. The full InChI is InChI=1S/C14H17NO3S3.Na/c1-2-11(19)10-14-15(8-5-9-21(16,17)18)12-6-3-4-7-13(12)20-14;/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,17,18);/q;+1/p-1/b14-10-;.
What are the key properties of sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate?
sodium 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 365.48 g/mol, XLogP of 0.16, 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)-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 23701559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).