2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid

C19H18N2O3S2 — CID 168514715

IUPAC2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(N2CCCC2)ccc1C=Cc1nc2ccccc2s1
InChIInChI=1S/C19H18N2O3S2/c22-26(23,24)18-13-15(21-11-3-4-12-21)9-7-14(18)8-10-19-20-16-5-1-2-6-17(16)25-19/h1-2,5-10,13H,3-4,11-12H2,(H,22,23,24)
InChIKeyILQNDVTYHQSPDF-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.31
Rot. Bonds4

About 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid

2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid (PubChem CID 168514715) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid
PubChem CID168514715
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(N2CCCC2)ccc1C=Cc1nc2ccccc2s1
InChIInChI=1S/C19H18N2O3S2/c22-26(23,24)18-13-15(21-11-3-4-12-21)9-7-14(18)8-10-19-20-16-5-1-2-6-17(16)25-19/h1-2,5-10,13H,3-4,11-12H2,(H,22,23,24)
InChIKeyILQNDVTYHQSPDF-UHFFFAOYSA-N
XLogP4.31
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid
CID 168604685
2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid
CID 168639612
2-(2-piperidin-1-ylethenyl)-1,3-benzothiazole
CID 154110849
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135794308
1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid
CID 20618441
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 9154199
3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4805924
disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173333414
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide
CID 55671455
N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 76858411
(E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 60530125

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid (CID 168514715) is 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid is O=S(=O)(O)c1cc(N2CCCC2)ccc1C=Cc1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid?
The InChIKey is ILQNDVTYHQSPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c22-26(23,24)18-13-15(21-11-3-4-12-21)9-7-14(18)8-10-19-20-16-5-1-2-6-17(16)25-19/h1-2,5-10,13H,3-4,11-12H2,(H,22,23,24).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid?
2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid has a molecular weight of 386.50 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid is sourced from PubChem (CID 168514715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).