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

C16H18FN3O4S2 — CID 4156502

IUPACN-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(F)ccc21
InChIInChI=1S/C16H18FN3O4S2/c1-19-12-5-4-11(17)8-13(12)25-16(19)18-14(21)9-26(23,24)10-15(22)20-6-2-3-7-20/h4-5,8H,2-3,6-7,9-10H2,1H3/b18-16-
InChIKeyQDIYDOHBLXHJSL-VLGSPTGOSA-N
MW399.47 g/mol
LogP0.84
Rot. Bonds4

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

N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (PubChem CID 4156502) has the molecular formula C16H18FN3O4S2 and a molecular weight of 399.47 g/mol. Its IUPAC name is N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
PubChem CID4156502
Molecular FormulaC16H18FN3O4S2
Molecular Weight399.47 g/mol
Exact Mass399.07
IUPAC NameN-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(F)ccc21
InChIInChI=1S/C16H18FN3O4S2/c1-19-12-5-4-11(17)8-13(12)25-16(19)18-14(21)9-26(23,24)10-15(22)20-6-2-3-7-20/h4-5,8H,2-3,6-7,9-10H2,1H3/b18-16-
InChIKeyQDIYDOHBLXHJSL-VLGSPTGOSA-N
XLogP0.84
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The IUPAC name of N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (CID 4156502) is N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.
What is the SMILES notation for N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The canonical SMILES for N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide is Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The InChIKey is QDIYDOHBLXHJSL-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H18FN3O4S2/c1-19-12-5-4-11(17)8-13(12)25-16(19)18-14(21)9-26(23,24)10-15(22)20-6-2-3-7-20/h4-5,8H,2-3,6-7,9-10H2,1H3/b18-16-.
What are the key properties of N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide has a molecular weight of 399.47 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide is sourced from PubChem (CID 4156502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).