N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide

C17H20FN3O4S2 — CID 4596398

IUPACN-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(F)ccc21
InChIInChI=1S/C17H20FN3O4S2/c1-2-21-13-6-5-12(18)9-14(13)26-17(21)19-15(22)10-27(24,25)11-16(23)20-7-3-4-8-20/h5-6,9H,2-4,7-8,10-11H2,1H3/b19-17-
InChIKeyHELDNVNVWAFAOG-ZPHPHTNESA-N
MW413.50 g/mol
LogP1.33
Rot. Bonds5

About N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide

N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (PubChem CID 4596398) has the molecular formula C17H20FN3O4S2 and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
PubChem CID4596398
Molecular FormulaC17H20FN3O4S2
Molecular Weight413.50 g/mol
Exact Mass413.09
IUPAC NameN-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(F)ccc21
InChIInChI=1S/C17H20FN3O4S2/c1-2-21-13-6-5-12(18)9-14(13)26-17(21)19-15(22)10-27(24,25)11-16(23)20-7-3-4-8-20/h5-6,9H,2-4,7-8,10-11H2,1H3/b19-17-
InChIKeyHELDNVNVWAFAOG-ZPHPHTNESA-N
XLogP1.33
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The IUPAC name of N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (CID 4596398) is N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.
What is the SMILES notation for N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The canonical SMILES for N-(3-ethyl-6-fluoro-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)sc2cc(F)ccc21.
What is the InChIKey of N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The InChIKey is HELDNVNVWAFAOG-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H20FN3O4S2/c1-2-21-13-6-5-12(18)9-14(13)26-17(21)19-15(22)10-27(24,25)11-16(23)20-7-3-4-8-20/h5-6,9H,2-4,7-8,10-11H2,1H3/b19-17-.
What are the key properties of N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide has a molecular weight of 413.50 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide is sourced from PubChem (CID 4596398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).