4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid

C12H12FN3O7S — CID 122126307

IUPAC4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid
SMILESNc1c(C(=O)N2CCS(=O)(=O)C(C(=O)O)C2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O7S/c13-6-3-7(10(14)8(4-6)16(20)21)11(17)15-1-2-24(22,23)9(5-15)12(18)19/h3-4,9H,1-2,5,14H2,(H,18,19)
InChIKeyJNVFGSXAMHYFLY-UHFFFAOYSA-N
MW361.31 g/mol
LogP-0.36
Rot. Bonds3

About 4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid

4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid (PubChem CID 122126307) has the molecular formula C12H12FN3O7S and a molecular weight of 361.31 g/mol. Its IUPAC name is 4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid
PubChem CID122126307
Molecular FormulaC12H12FN3O7S
Molecular Weight361.31 g/mol
Exact Mass361.04
IUPAC Name4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid
SMILESNc1c(C(=O)N2CCS(=O)(=O)C(C(=O)O)C2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O7S/c13-6-3-7(10(14)8(4-6)16(20)21)11(17)15-1-2-24(22,23)9(5-15)12(18)19/h3-4,9H,1-2,5,14H2,(H,18,19)
InChIKeyJNVFGSXAMHYFLY-UHFFFAOYSA-N
XLogP-0.36
TPSA160.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-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

4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid
CID 122126322
(2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402010
1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 119355289
(2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 51089852
2-amino-5-fluoro-3-nitrobenzoic acid;ethane
CID 144759902
(2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544910
[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107122675
(2-amino-5-fluoro-3-nitrophenyl)-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 71938373
4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one
CID 107123162
1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349839
(2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 107121642
(4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123451

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid?
The IUPAC name of 4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid (CID 122126307) is 4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid.
What is the SMILES notation for 4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid?
The canonical SMILES for 4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid is Nc1c(C(=O)N2CCS(=O)(=O)C(C(=O)O)C2)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid?
The InChIKey is JNVFGSXAMHYFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O7S/c13-6-3-7(10(14)8(4-6)16(20)21)11(17)15-1-2-24(22,23)9(5-15)12(18)19/h3-4,9H,1-2,5,14H2,(H,18,19).
What are the key properties of 4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid?
4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid has a molecular weight of 361.31 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid is sourced from PubChem (CID 122126307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).