1,3-benzothiazol-2-ylmethyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C19H17FN2O4S2 — CID 2525399

IUPAC1,3-benzothiazol-2-ylmethyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C19H17FN2O4S2/c20-13-6-1-4-10-17(13)28(24,25)22-11-5-8-15(22)19(23)26-12-18-21-14-7-2-3-9-16(14)27-18/h1-4,6-7,9-10,15H,5,8,11-12H2/t15-/m0/s1
InChIKeyXAUDRYNVUQQMSZ-HNNXBMFYSA-N
MW420.49 g/mol
LogP3.33
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

1,3-benzothiazol-2-ylmethyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2525399) has the molecular formula C19H17FN2O4S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2525399
Molecular FormulaC19H17FN2O4S2
Molecular Weight420.49 g/mol
Exact Mass420.06
IUPAC Name1,3-benzothiazol-2-ylmethyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C19H17FN2O4S2/c20-13-6-1-4-10-17(13)28(24,25)22-11-5-8-15(22)19(23)26-12-18-21-14-7-2-3-9-16(14)27-18/h1-4,6-7,9-10,15H,5,8,11-12H2/t15-/m0/s1
InChIKeyXAUDRYNVUQQMSZ-HNNXBMFYSA-N
XLogP3.33
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-Benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2997545
1,3-Benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2998965
1-Thiophen-2-ylsulfonyl-4-piperidinecarboxylic acid 1,3-benzothiazol-2-ylmethyl ester
CID 2999008
Ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
CID 3241379
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2103340
1,3-Benzothiazol-2-ylmethyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2546343
1,3-Benzothiazol-2-ylmethyl 2-[(2-fluorophenyl)sulfonylamino]acetate
CID 7982945
Benzo[d]thiazol-2-ylmethyl benzo[d]thiazole-2-carboxylate
CID 2326179
1,3-Benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2399569
1,3-Benzothiazol-2-ylmethyl 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 2404666
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2429311
1,3-Benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 2479188

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 2525399) is 1,3-benzothiazol-2-ylmethyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(OCc1nc2ccccc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is XAUDRYNVUQQMSZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17FN2O4S2/c20-13-6-1-4-10-17(13)28(24,25)22-11-5-8-15(22)19(23)26-12-18-21-14-7-2-3-9-16(14)27-18/h1-4,6-7,9-10,15H,5,8,11-12H2/t15-/m0/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
1,3-benzothiazol-2-ylmethyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2525399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).