N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide

C17H21N3O4S2 — CID 4061398

IUPACN-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2ccccc21
InChIInChI=1S/C17H21N3O4S2/c1-2-20-13-7-3-4-8-14(13)25-17(20)18-15(21)11-26(23,24)12-16(22)19-9-5-6-10-19/h3-4,7-8H,2,5-6,9-12H2,1H3/b18-17-
InChIKeyGIFBIDAJXLOIQZ-ZCXUNETKSA-N
MW395.51 g/mol
LogP1.19
Rot. Bonds5

About N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide

N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (PubChem CID 4061398) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
PubChem CID4061398
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC NameN-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2ccccc21
InChIInChI=1S/C17H21N3O4S2/c1-2-20-13-7-3-4-8-14(13)25-17(20)18-15(21)11-26(23,24)12-16(22)19-9-5-6-10-19/h3-4,7-8H,2,5-6,9-12H2,1H3/b18-17-
InChIKeyGIFBIDAJXLOIQZ-ZCXUNETKSA-N
XLogP1.19
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The IUPAC name of N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (CID 4061398) is N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.
What is the SMILES notation for N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The canonical SMILES for N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide is CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2ccccc21.
What is the InChIKey of N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The InChIKey is GIFBIDAJXLOIQZ-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-2-20-13-7-3-4-8-14(13)25-17(20)18-15(21)11-26(23,24)12-16(22)19-9-5-6-10-19/h3-4,7-8H,2,5-6,9-12H2,1H3/b18-17-.
What are the key properties of N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide has a molecular weight of 395.51 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide is sourced from PubChem (CID 4061398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).