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

C20H20N2O4S2 — CID 2998965

IUPAC1,3-benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=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
InChIKeyUTMBFLVNULYUGT-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.50
Rot. Bonds5

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

1,3-benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2998965) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2998965
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name1,3-benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=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
InChIKeyUTMBFLVNULYUGT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 2998965) is 1,3-benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OCc2nc3ccccc3s2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is UTMBFLVNULYUGT-UHFFFAOYSA-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.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
1,3-benzothiazol-2-ylmethyl 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 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2998965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).