1,3-benzothiazol-2-ylmethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C19H17ClN2O4S2 — CID 2429311

IUPAC1,3-benzothiazol-2-ylmethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O4S2/c20-13-7-9-14(10-8-13)28(24,25)22-11-3-5-16(22)19(23)26-12-18-21-15-4-1-2-6-17(15)27-18/h1-2,4,6-10,16H,3,5,11-12H2/t16-/m0/s1
InChIKeyLCFTVIWAOMNTOV-INIZCTEOSA-N
MW436.94 g/mol
LogP3.85
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

1,3-benzothiazol-2-ylmethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2429311) has the molecular formula C19H17ClN2O4S2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2429311
Molecular FormulaC19H17ClN2O4S2
Molecular Weight436.94 g/mol
Exact Mass436.03
IUPAC Name1,3-benzothiazol-2-ylmethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O4S2/c20-13-7-9-14(10-8-13)28(24,25)22-11-3-5-16(22)19(23)26-12-18-21-15-4-1-2-6-17(15)27-18/h1-2,4,6-10,16H,3,5,11-12H2/t16-/m0/s1
InChIKeyLCFTVIWAOMNTOV-INIZCTEOSA-N
XLogP3.85
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 2429311) is 1,3-benzothiazol-2-ylmethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(OCc1nc2ccccc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is LCFTVIWAOMNTOV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17ClN2O4S2/c20-13-7-9-14(10-8-13)28(24,25)22-11-3-5-16(22)19(23)26-12-18-21-15-4-1-2-6-17(15)27-18/h1-2,4,6-10,16H,3,5,11-12H2/t16-/m0/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 436.94 g/mol, XLogP of 3.85, 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-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2429311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).