N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C18H14FN3O4S — CID 38905707

IUPACN-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESN#CCCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1F
InChIInChI=1S/C18H14FN3O4S/c19-14-7-2-3-8-15(14)21(11-5-10-20)17(23)12-22-18(24)13-6-1-4-9-16(13)27(22,25)26/h1-4,6-9H,5,11-12H2
InChIKeyRJUMARLSFBJTST-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.92
Rot. Bonds5

About N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 38905707) has the molecular formula C18H14FN3O4S and a molecular weight of 387.39 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID38905707
Molecular FormulaC18H14FN3O4S
Molecular Weight387.39 g/mol
Exact Mass387.07
IUPAC NameN-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESN#CCCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1F
InChIInChI=1S/C18H14FN3O4S/c19-14-7-2-3-8-15(14)21(11-5-10-20)17(23)12-22-18(24)13-6-1-4-9-16(13)27(22,25)26/h1-4,6-9H,5,11-12H2
InChIKeyRJUMARLSFBJTST-UHFFFAOYSA-N
XLogP1.92
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 8621209
2-[3-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 43058431
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 8786834
N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 7499608
N-(2-cyanoethyl)-2-[4-ethyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 46582965
(2-fluoro-5-methylphenyl)-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]cyanamide
CID 166405531
N-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 17400204
N-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3666061
3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile
CID 54363480
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate
CID 35699920
N-(2-cyanoethyl)-2-[4-(4-fluorobenzoyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 35721181
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate
CID 8018359

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 38905707) is N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is N#CCCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1F.
What is the InChIKey of N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is RJUMARLSFBJTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O4S/c19-14-7-2-3-8-15(14)21(11-5-10-20)17(23)12-22-18(24)13-6-1-4-9-16(13)27(22,25)26/h1-4,6-9H,5,11-12H2.
What are the key properties of N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 387.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 38905707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).