1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid

C17H16N2O2S2 — CID 3902125

IUPAC1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccs1)c1nc2ccccc2s1
InChIInChI=1S/C17H16N2O2S2/c20-17(21)12-6-3-9-19(12)15(14-8-4-10-22-14)16-18-11-5-1-2-7-13(11)23-16/h1-2,4-5,7-8,10,12,15H,3,6,9H2,(H,20,21)
InChIKeyDTMIBURRAXLVOP-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.00
Rot. Bonds4

About 1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid

1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3902125) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3902125
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Name1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccs1)c1nc2ccccc2s1
InChIInChI=1S/C17H16N2O2S2/c20-17(21)12-6-3-9-19(12)15(14-8-4-10-22-14)16-18-11-5-1-2-7-13(11)23-16/h1-2,4-5,7-8,10,12,15H,3,6,9H2,(H,20,21)
InChIKeyDTMIBURRAXLVOP-UHFFFAOYSA-N
XLogP4.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3935650
1-[1,3-benzothiazol-2-yl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3360200
1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3554521
1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5196309
1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5145154
1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 3925536
1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3894473
1-[pyridin-3-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4660480
1-[1,3-benzothiazol-2-yl-(5-chloro-2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3290693
1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4236941
1-(1-thiophen-2-ylpropyl)pyrrolidine-2-carboxylic acid
CID 4038004
1-[[4-(dimethylamino)phenyl]-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5091825

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (CID 3902125) is 1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1cccs1)c1nc2ccccc2s1.
What is the InChIKey of 1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DTMIBURRAXLVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c20-17(21)12-6-3-9-19(12)15(14-8-4-10-22-14)16-18-11-5-1-2-7-13(11)23-16/h1-2,4-5,7-8,10,12,15H,3,6,9H2,(H,20,21).
What are the key properties of 1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 344.46 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3902125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).