ethyl (2S)-1-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]pyrrolidine-2-carboxylate

C16H19FN2O4S2 — CID 44605178

IUPACethyl (2S)-1-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1CC(F)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C16H19FN2O4S2/c1-2-23-15(20)12-7-5-9-19(12)10-14(17)25(21,22)16-18-11-6-3-4-8-13(11)24-16/h3-4,6,8,12,14H,2,5,7,9-10H2,1H3/t12-,14?/m0/s1
InChIKeyUGDCZESMSZBDEO-NBFOIZRFSA-N
MW386.47 g/mol
LogP2.39
Rot. Bonds6

About ethyl (2S)-1-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]pyrrolidine-2-carboxylate (PubChem CID 44605178) has the molecular formula C16H19FN2O4S2 and a molecular weight of 386.47 g/mol. Its IUPAC name is ethyl (2S)-1-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]pyrrolidine-2-carboxylate
PubChem CID44605178
Molecular FormulaC16H19FN2O4S2
Molecular Weight386.47 g/mol
Exact Mass386.08
IUPAC Nameethyl (2S)-1-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1CC(F)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C16H19FN2O4S2/c1-2-23-15(20)12-7-5-9-19(12)10-14(17)25(21,22)16-18-11-6-3-4-8-13(11)24-16/h3-4,6,8,12,14H,2,5,7,9-10H2,1H3/t12-,14?/m0/s1
InChIKeyUGDCZESMSZBDEO-NBFOIZRFSA-N
XLogP2.39
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]pyrrolidine-2-carboxylate (CID 44605178) is ethyl (2S)-1-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1CC(F)S(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of ethyl (2S)-1-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]pyrrolidine-2-carboxylate?
The InChIKey is UGDCZESMSZBDEO-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H19FN2O4S2/c1-2-23-15(20)12-7-5-9-19(12)10-14(17)25(21,22)16-18-11-6-3-4-8-13(11)24-16/h3-4,6,8,12,14H,2,5,7,9-10H2,1H3/t12-,14?/m0/s1.
What are the key properties of ethyl (2S)-1-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]pyrrolidine-2-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 44605178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).