3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C14H17NO3S3 — CID 2255995

IUPAC3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCCC(=S)/C=C1\Sc2ccccc2N1CCCS(=O)(=O)O
InChIInChI=1S/C14H17NO3S3/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)/b14-10-
InChIKeyBATOTSHCIOGUJH-UVTDQMKNSA-N
MW343.50 g/mol
LogP3.50
Rot. Bonds6

About 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 2255995) has the molecular formula C14H17NO3S3 and a molecular weight of 343.50 g/mol. Its IUPAC name is 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
PubChem CID2255995
Molecular FormulaC14H17NO3S3
Molecular Weight343.50 g/mol
Exact Mass343.04
IUPAC Name3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCCC(=S)/C=C1\Sc2ccccc2N1CCCS(=O)(=O)O
InChIInChI=1S/C14H17NO3S3/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)/b14-10-
InChIKeyBATOTSHCIOGUJH-UVTDQMKNSA-N
XLogP3.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 2255995) is 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CCC(=S)/C=C1\Sc2ccccc2N1CCCS(=O)(=O)O.
What is the InChIKey of 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The InChIKey is BATOTSHCIOGUJH-UVTDQMKNSA-N. The full InChI is InChI=1S/C14H17NO3S3/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)/b14-10-.
What are the key properties of 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 343.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 2255995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).