4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid

C13H15N3O6S — CID 122126311

IUPAC4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid
SMILESNC(=O)Nc1cccc(C(=O)N2CCS(=O)(=O)C(C(=O)O)C2)c1
InChIInChI=1S/C13H15N3O6S/c14-13(20)15-9-3-1-2-8(6-9)11(17)16-4-5-23(21,22)10(7-16)12(18)19/h1-3,6,10H,4-5,7H2,(H,18,19)(H3,14,15,20)
InChIKeyQEEWYXOKOAZCMY-UHFFFAOYSA-N
MW341.35 g/mol
LogP-0.50
Rot. Bonds3

About 4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid

4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid (PubChem CID 122126311) has the molecular formula C13H15N3O6S and a molecular weight of 341.35 g/mol. Its IUPAC name is 4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid
PubChem CID122126311
Molecular FormulaC13H15N3O6S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid
SMILESNC(=O)Nc1cccc(C(=O)N2CCS(=O)(=O)C(C(=O)O)C2)c1
InChIInChI=1S/C13H15N3O6S/c14-13(20)15-9-3-1-2-8(6-9)11(17)16-4-5-23(21,22)10(7-16)12(18)19/h1-3,6,10H,4-5,7H2,(H,18,19)(H3,14,15,20)
InChIKeyQEEWYXOKOAZCMY-UHFFFAOYSA-N
XLogP-0.50
TPSA146.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid with MolForge

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Related Compounds

[3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea
CID 9225541
[3-(3-ethylpiperidine-1-carbonyl)phenyl]urea
CID 47184335
1-[3-(carbamoylamino)benzoyl]-N-methylpiperidine-3-carboxamide
CID 119128282
[3-[3-(ethoxymethyl)piperidine-1-carbonyl]phenyl]urea
CID 119130031
(3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683185
[3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]phenyl]urea
CID 119133483
[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]urea
CID 9223949
N-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)phenyl]acetamide
CID 106671409
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 8804135
N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]acetamide
CID 55178587
[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]urea
CID 26284086
5-methyl-1-[3-(propanoylamino)benzoyl]piperidine-3-carboxylic acid
CID 122118740

Frequently Asked Questions

What is the IUPAC name of 4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid?
The IUPAC name of 4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid (CID 122126311) is 4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid.
What is the SMILES notation for 4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid?
The canonical SMILES for 4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid is NC(=O)Nc1cccc(C(=O)N2CCS(=O)(=O)C(C(=O)O)C2)c1.
What is the InChIKey of 4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid?
The InChIKey is QEEWYXOKOAZCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6S/c14-13(20)15-9-3-1-2-8(6-9)11(17)16-4-5-23(21,22)10(7-16)12(18)19/h1-3,6,10H,4-5,7H2,(H,18,19)(H3,14,15,20).
What are the key properties of 4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid?
4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid has a molecular weight of 341.35 g/mol, XLogP of -0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(carbamoylamino)benzoyl]-1,1-dioxo-1,4-thiazinane-2-carboxylic acid is sourced from PubChem (CID 122126311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).