(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid

C17H20N2O3S — CID 119365501

IUPAC(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCCCc1nc2ccccc2s1
InChIInChI=1S/C17H20N2O3S/c20-16(19-11-5-7-13(19)17(21)22)10-4-3-9-15-18-12-6-1-2-8-14(12)23-15/h1-2,6,8,13H,3-5,7,9-11H2,(H,21,22)/t13-/m0/s1
InChIKeyNLWVNLGNQJNNKP-ZDUSSCGKSA-N
MW332.42 g/mol
LogP3.08
Rot. Bonds6

About (2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365501) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is (2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119365501
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCCCc1nc2ccccc2s1
InChIInChI=1S/C17H20N2O3S/c20-16(19-11-5-7-13(19)17(21)22)10-4-3-9-15-18-12-6-1-2-8-14(12)23-15/h1-2,6,8,13H,3-5,7,9-11H2,(H,21,22)/t13-/m0/s1
InChIKeyNLWVNLGNQJNNKP-ZDUSSCGKSA-N
XLogP3.08
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 53211320
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136201
5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one
CID 119487769
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
4-(1,3-benzothiazol-2-yl)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]butan-1-one
CID 55805521
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 18147700
1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
CID 141371435
3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 41144976
4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
CID 42896901

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid (CID 119365501) is (2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CCCCc1nc2ccccc2s1.
What is the InChIKey of (2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NLWVNLGNQJNNKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-16(19-11-5-7-13(19)17(21)22)10-4-3-9-15-18-12-6-1-2-8-14(12)23-15/h1-2,6,8,13H,3-5,7,9-11H2,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 332.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).