5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

C12H12N2O4S — CID 65170972

IUPAC5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESN#Cc1cccc(C2CS(=O)(=O)CC(C(=O)O)N2)c1
InChIInChI=1S/C12H12N2O4S/c13-5-8-2-1-3-9(4-8)10-6-19(17,18)7-11(14-10)12(15)16/h1-4,10-11,14H,6-7H2,(H,15,16)
InChIKeyXGZDHRMMDMCZKZ-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.07
Rot. Bonds2

About 5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 65170972) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
PubChem CID65170972
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESN#Cc1cccc(C2CS(=O)(=O)CC(C(=O)O)N2)c1
InChIInChI=1S/C12H12N2O4S/c13-5-8-2-1-3-9(4-8)10-6-19(17,18)7-11(14-10)12(15)16/h1-4,10-11,14H,6-7H2,(H,15,16)
InChIKeyXGZDHRMMDMCZKZ-UHFFFAOYSA-N
XLogP0.07
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-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

Related Compounds

5-(4-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
CID 65170874
3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile
CID 66228197
(2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2762037
3-(2-oxo-1,3-oxazolidin-4-yl)benzonitrile
CID 130943305
N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9269904
methyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
CID 65171391
4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid
CID 11405842
3-(3-fluorophenyl)-5-methyl-1,4-thiazinane 1,1-dioxide
CID 66217456
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide
CID 129393228
3-[(2S)-oxiran-2-yl]benzonitrile
CID 53471231
2-(3-cyanophenyl)-4-oxido-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium-7-carboxylic acid
CID 89422881
6-cyano-2,3-dihydro-1H-indole-2-carboxylic acid
CID 130001280

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of 5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (CID 65170972) is 5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for 5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for 5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is N#Cc1cccc(C2CS(=O)(=O)CC(C(=O)O)N2)c1.
What is the InChIKey of 5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The InChIKey is XGZDHRMMDMCZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c13-5-8-2-1-3-9(4-8)10-6-19(17,18)7-11(14-10)12(15)16/h1-4,10-11,14H,6-7H2,(H,15,16).
What are the key properties of 5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 65170972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).