1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid

C20H18N2O2S — CID 20618441

IUPAC1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H18N2O2S/c23-20(24)17-5-3-13-22(17)15-10-7-14(8-11-15)9-12-19-21-16-4-1-2-6-18(16)25-19/h1-2,4,6-12,17H,3,5,13H2,(H,23,24)/b12-9+
InChIKeyPEYUASZMFWJGEA-FMIVXFBMSA-N
MW350.44 g/mol
LogP4.52
Rot. Bonds4

About 1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid

1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 20618441) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid
PubChem CID20618441
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H18N2O2S/c23-20(24)17-5-3-13-22(17)15-10-7-14(8-11-15)9-12-19-21-16-4-1-2-6-18(16)25-19/h1-2,4,6-12,17H,3,5,13H2,(H,23,24)/b12-9+
InChIKeyPEYUASZMFWJGEA-FMIVXFBMSA-N
XLogP4.52
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 16783768
2-(2-piperidin-1-ylethenyl)-1,3-benzothiazole
CID 154110849
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136201
(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 53211320
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
(2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370865
(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119365501
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549
(2S)-1-phenylazetidine-2-carboxylic acid
CID 57017156
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9389766

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid (CID 20618441) is 1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1ccc(/C=C/c2nc3ccccc3s2)cc1.
What is the InChIKey of 1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PEYUASZMFWJGEA-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H18N2O2S/c23-20(24)17-5-3-13-22(17)15-10-7-14(8-11-15)9-12-19-21-16-4-1-2-6-18(16)25-19/h1-2,4,6-12,17H,3,5,13H2,(H,23,24)/b12-9+.
What are the key properties of 1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid?
1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 350.44 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 20618441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).