[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate

C21H26N2O3S — CID 31874945

IUPAC[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
SMILESC[C@H](OC(=O)C1(Cc2nc3ccccc3s2)CCCC1)C(=O)N1CCCC1
InChIInChI=1S/C21H26N2O3S/c1-15(19(24)23-12-6-7-13-23)26-20(25)21(10-4-5-11-21)14-18-22-16-8-2-3-9-17(16)27-18/h2-3,8-9,15H,4-7,10-14H2,1H3/t15-/m0/s1
InChIKeyYKYIHDPWUXTDKJ-HNNXBMFYSA-N
MW386.52 g/mol
LogP3.95
Rot. Bonds5

About [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate (PubChem CID 31874945) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
PubChem CID31874945
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
SMILESC[C@H](OC(=O)C1(Cc2nc3ccccc3s2)CCCC1)C(=O)N1CCCC1
InChIInChI=1S/C21H26N2O3S/c1-15(19(24)23-12-6-7-13-23)26-20(25)21(10-4-5-11-21)14-18-22-16-8-2-3-9-17(16)27-18/h2-3,8-9,15H,4-7,10-14H2,1H3/t15-/m0/s1
InChIKeyYKYIHDPWUXTDKJ-HNNXBMFYSA-N
XLogP3.95
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate (CID 31874945) is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate is C[C@H](OC(=O)C1(Cc2nc3ccccc3s2)CCCC1)C(=O)N1CCCC1.
What is the InChIKey of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
The InChIKey is YKYIHDPWUXTDKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15(19(24)23-12-6-7-13-23)26-20(25)21(10-4-5-11-21)14-18-22-16-8-2-3-9-17(16)27-18/h2-3,8-9,15H,4-7,10-14H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 31874945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).