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

C13H13ClNNaO3S3 — CID 23708499

IUPACsodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESCC(=S)/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H14ClNO3S3.Na/c1-9(19)7-13-15(5-2-6-21(16,17)18)11-8-10(14)3-4-12(11)20-13;/h3-4,7-8H,2,5-6H2,1H3,(H,16,17,18);/q;+1/p-1/b13-7-;
InChIKeyKXIASPGVNHHEAV-QCCGTXRUSA-M
MW385.90 g/mol
LogP0.42
Rot. Bonds5

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

sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 23708499) has the molecular formula C13H13ClNNaO3S3 and a molecular weight of 385.90 g/mol. Its IUPAC name is sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate
PubChem CID23708499
Molecular FormulaC13H13ClNNaO3S3
Molecular Weight385.90 g/mol
Exact Mass384.96
IUPAC Namesodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESCC(=S)/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H14ClNO3S3.Na/c1-9(19)7-13-15(5-2-6-21(16,17)18)11-8-10(14)3-4-12(11)20-13;/h3-4,7-8H,2,5-6H2,1H3,(H,16,17,18);/q;+1/p-1/b13-7-;
InChIKeyKXIASPGVNHHEAV-QCCGTXRUSA-M
XLogP0.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 50.42
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-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The IUPAC name of sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 23708499) is sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The canonical SMILES for sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate is CC(=S)/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The InChIKey is KXIASPGVNHHEAV-QCCGTXRUSA-M. The full InChI is InChI=1S/C13H14ClNO3S3.Na/c1-9(19)7-13-15(5-2-6-21(16,17)18)11-8-10(14)3-4-12(11)20-13;/h3-4,7-8H,2,5-6H2,1H3,(H,16,17,18);/q;+1/p-1/b13-7-;.
What are the key properties of sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate?
sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 385.90 g/mol, XLogP of 0.42, 5 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-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 23708499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).