(3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

C21H22FN3O5S — CID 118078955

IUPAC(3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3ccc(N4CCCS4(=O)=O)c(F)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C21H22FN3O5S/c1-13-12-23(21(27)28)20-11-16(5-7-19(20)25(13)14(2)26)15-4-6-18(17(22)10-15)24-8-3-9-31(24,29)30/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,27,28)/t13-/m0/s1
InChIKeyHBMUOMMGGYLCFT-ZDUSSCGKSA-N
MW447.49 g/mol
LogP3.27
Rot. Bonds2

About (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118078955) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118078955
Molecular FormulaC21H22FN3O5S
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name(3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3ccc(N4CCCS4(=O)=O)c(F)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C21H22FN3O5S/c1-13-12-23(21(27)28)20-11-16(5-7-19(20)25(13)14(2)26)15-4-6-18(17(22)10-15)24-8-3-9-31(24,29)30/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,27,28)/t13-/m0/s1
InChIKeyHBMUOMMGGYLCFT-ZDUSSCGKSA-N
XLogP3.27
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid 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 (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118078955) is (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3ccc(N4CCCS4(=O)=O)c(F)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is HBMUOMMGGYLCFT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c1-13-12-23(21(27)28)20-11-16(5-7-19(20)25(13)14(2)26)15-4-6-18(17(22)10-15)24-8-3-9-31(24,29)30/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,27,28)/t13-/m0/s1.
What are the key properties of (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 447.49 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118078955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).