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

C20H20N2O4S2 — CID 2103340

IUPAC1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N2O4S2/c1-14-8-10-15(11-9-14)28(24,25)22-12-4-6-17(22)20(23)26-13-19-21-16-5-2-3-7-18(16)27-19/h2-3,5,7-11,17H,4,6,12-13H2,1H3/t17-/m0/s1
InChIKeyUTMBFLVNULYUGT-KRWDZBQOSA-N
MW416.52 g/mol
LogP3.50
Rot. Bonds5

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

1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2103340) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2103340
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N2O4S2/c1-14-8-10-15(11-9-14)28(24,25)22-12-4-6-17(22)20(23)26-13-19-21-16-5-2-3-7-18(16)27-19/h2-3,5,7-11,17H,4,6,12-13H2,1H3/t17-/m0/s1
InChIKeyUTMBFLVNULYUGT-KRWDZBQOSA-N
XLogP3.50
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 27278317
1,3-benzothiazol-2-ylmethyl (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2429308
1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate
CID 40618126
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 45355008
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 27782516
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 55508234
1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 55623363
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16923602
1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907586

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 2103340) is 1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2nc3ccccc3s2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is UTMBFLVNULYUGT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-14-8-10-15(11-9-14)28(24,25)22-12-4-6-17(22)20(23)26-13-19-21-16-5-2-3-7-18(16)27-19/h2-3,5,7-11,17H,4,6,12-13H2,1H3/t17-/m0/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 3.50, 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-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2103340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).