3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide

C12H12BrFN2O4S — CID 16870362

IUPAC3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide
SMILESCC(=O)N1CS(=O)(=O)CC1C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H12BrFN2O4S/c1-7(17)16-6-21(19,20)5-11(16)12(18)15-10-3-2-8(13)4-9(10)14/h2-4,11H,5-6H2,1H3,(H,15,18)
InChIKeyXWVJFJRCQNRRAY-UHFFFAOYSA-N
MW379.21 g/mol
LogP1.13
Rot. Bonds2

About 3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide

3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide (PubChem CID 16870362) has the molecular formula C12H12BrFN2O4S and a molecular weight of 379.21 g/mol. Its IUPAC name is 3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide
PubChem CID16870362
Molecular FormulaC12H12BrFN2O4S
Molecular Weight379.21 g/mol
Exact Mass377.97
IUPAC Name3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide
SMILESCC(=O)N1CS(=O)(=O)CC1C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H12BrFN2O4S/c1-7(17)16-6-21(19,20)5-11(16)12(18)15-10-3-2-8(13)4-9(10)14/h2-4,11H,5-6H2,1H3,(H,15,18)
InChIKeyXWVJFJRCQNRRAY-UHFFFAOYSA-N
XLogP1.13
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 51534988
(2R)-N-(4-bromo-2-fluorophenyl)-1-methylsulfonylpiperidine-2-carboxamide
CID 31407732
N-(4-bromo-2-fluorophenyl)-2-oxopropanamide
CID 144805374
tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 56545526
N-(4-bromo-2-fluorophenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79139023
(1R,2S,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11880219
(1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 50898191
3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2885929
4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol
CID 60885079
N-(4-bromo-2-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42888198
N-(4-bromo-2-fluorophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 113256407
(1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide
CID 95975605

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide (CID 16870362) is 3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide is CC(=O)N1CS(=O)(=O)CC1C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide?
The InChIKey is XWVJFJRCQNRRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O4S/c1-7(17)16-6-21(19,20)5-11(16)12(18)15-10-3-2-8(13)4-9(10)14/h2-4,11H,5-6H2,1H3,(H,15,18).
What are the key properties of 3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide?
3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide has a molecular weight of 379.21 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(4-bromo-2-fluorophenyl)-1,1-dioxo-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 16870362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).