4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid

C12H12ClFN2O5S — CID 122126322

IUPAC4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid
SMILESNc1c(F)cc(Cl)cc1C(=O)N1CCS(=O)(=O)C(C(=O)O)C1
InChIInChI=1S/C12H12ClFN2O5S/c13-6-3-7(10(15)8(14)4-6)11(17)16-1-2-22(20,21)9(5-16)12(18)19/h3-4,9H,1-2,5,15H2,(H,18,19)
InChIKeyRENJXUDHOQVNSN-UHFFFAOYSA-N
MW350.76 g/mol
LogP0.39
Rot. Bonds2

About 4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid

4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid (PubChem CID 122126322) has the molecular formula C12H12ClFN2O5S and a molecular weight of 350.76 g/mol. Its IUPAC name is 4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid
PubChem CID122126322
Molecular FormulaC12H12ClFN2O5S
Molecular Weight350.76 g/mol
Exact Mass350.01
IUPAC Name4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid
SMILESNc1c(F)cc(Cl)cc1C(=O)N1CCS(=O)(=O)C(C(=O)O)C1
InChIInChI=1S/C12H12ClFN2O5S/c13-6-3-7(10(15)8(14)4-6)11(17)16-1-2-22(20,21)9(5-16)12(18)19/h3-4,9H,1-2,5,15H2,(H,18,19)
InChIKeyRENJXUDHOQVNSN-UHFFFAOYSA-N
XLogP0.39
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid
CID 122126307
(2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 126825227
(2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone
CID 124739681
1-(2-amino-5-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone
CID 18386558
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119934207
(5-chloro-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61224266
(5-chloro-2-fluorophenyl)-(3-chloropiperidin-1-yl)methanone
CID 55187226
(3-aminopiperidin-1-yl)-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119377764
(5-chloro-2-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 60674863
(2,4-dichlorophenyl)-[(2R)-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinan-4-yl]methanone
CID 155421620
(5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396090
(5-chloro-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63165270

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid?
The IUPAC name of 4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid (CID 122126322) is 4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid.
What is the SMILES notation for 4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid?
The canonical SMILES for 4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid is Nc1c(F)cc(Cl)cc1C(=O)N1CCS(=O)(=O)C(C(=O)O)C1.
What is the InChIKey of 4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid?
The InChIKey is RENJXUDHOQVNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O5S/c13-6-3-7(10(15)8(14)4-6)11(17)16-1-2-22(20,21)9(5-16)12(18)19/h3-4,9H,1-2,5,15H2,(H,18,19).
What are the key properties of 4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid?
4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid has a molecular weight of 350.76 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid is sourced from PubChem (CID 122126322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).