1-(1,3-benzothiazol-2-yl)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate

C20H20N2O4S2 — CID 3573711

IUPAC1-(1,3-benzothiazol-2-yl)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H20N2O4S2/c1-14(19-21-17-6-2-3-7-18(17)27-19)26-20(23)15-8-10-16(11-9-15)28(24,25)22-12-4-5-13-22/h2-3,6-11,14H,4-5,12-13H2,1H3
InChIKeyNHTUISURHRAGFJ-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.00
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate

1-(1,3-benzothiazol-2-yl)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 3573711) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID3573711
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name1-(1,3-benzothiazol-2-yl)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H20N2O4S2/c1-14(19-21-17-6-2-3-7-18(17)27-19)26-20(23)15-8-10-16(11-9-15)28(24,25)22-12-4-5-13-22/h2-3,6-11,14H,4-5,12-13H2,1H3
InChIKeyNHTUISURHRAGFJ-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate (CID 3573711) is 1-(1,3-benzothiazol-2-yl)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate is CC(OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is NHTUISURHRAGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-14(19-21-17-6-2-3-7-18(17)27-19)26-20(23)15-8-10-16(11-9-15)28(24,25)22-12-4-5-13-22/h2-3,6-11,14H,4-5,12-13H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
1-(1,3-benzothiazol-2-yl)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 416.52 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3573711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).