sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate

C14H15ClNNaO3S3 — CID 23708498

IUPACsodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESCCC(=S)/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H16ClNO3S3.Na/c1-2-11(20)9-14-16(6-3-7-22(17,18)19)12-8-10(15)4-5-13(12)21-14;/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18,19);/q;+1/p-1/b14-9-;
InChIKeyVYESAEMCGMTOAL-WQRRWHLMSA-M
MW399.92 g/mol
LogP0.81
Rot. Bonds6

About sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate

sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 23708498) has the molecular formula C14H15ClNNaO3S3 and a molecular weight of 399.92 g/mol. Its IUPAC name is sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate
PubChem CID23708498
Molecular FormulaC14H15ClNNaO3S3
Molecular Weight399.92 g/mol
Exact Mass398.98
IUPAC Namesodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESCCC(=S)/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H16ClNO3S3.Na/c1-2-11(20)9-14-16(6-3-7-22(17,18)19)12-8-10(15)4-5-13(12)21-14;/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18,19);/q;+1/p-1/b14-9-;
InChIKeyVYESAEMCGMTOAL-WQRRWHLMSA-M
XLogP0.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 50.81
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)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The IUPAC name of sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 23708498) is sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The canonical SMILES for sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate is CCC(=S)/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The InChIKey is VYESAEMCGMTOAL-WQRRWHLMSA-M. The full InChI is InChI=1S/C14H16ClNO3S3.Na/c1-2-11(20)9-14-16(6-3-7-22(17,18)19)12-8-10(15)4-5-13(12)21-14;/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18,19);/q;+1/p-1/b14-9-;.
What are the key properties of sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate?
sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 399.92 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 23708498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).