3-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carbonyl)amino]benzoic acid

C16H19N3O4S — CID 649595

IUPAC3-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carbonyl)amino]benzoic acid
SMILESCC/N=C1\SC(C(=O)Nc2cccc(C(=O)O)c2)CC(=O)N1CC
InChIInChI=1S/C16H19N3O4S/c1-3-17-16-19(4-2)13(20)9-12(24-16)14(21)18-11-7-5-6-10(8-11)15(22)23/h5-8,12H,3-4,9H2,1-2H3,(H,18,21)(H,22,23)/b17-16-
InChIKeyTZMGAZSFYOBZAW-MSUUIHNZSA-N
MW349.41 g/mol
LogP2.05
Rot. Bonds5

About 3-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carbonyl)amino]benzoic acid

3-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carbonyl)amino]benzoic acid (PubChem CID 649595) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carbonyl)amino]benzoic acid
PubChem CID649595
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name3-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carbonyl)amino]benzoic acid
SMILESCC/N=C1\SC(C(=O)Nc2cccc(C(=O)O)c2)CC(=O)N1CC
InChIInChI=1S/C16H19N3O4S/c1-3-17-16-19(4-2)13(20)9-12(24-16)14(21)18-11-7-5-6-10(8-11)15(22)23/h5-8,12H,3-4,9H2,1-2H3,(H,18,21)(H,22,23)/b17-16-
InChIKeyTZMGAZSFYOBZAW-MSUUIHNZSA-N
XLogP2.05
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carbonyl)amino]benzoic acid (CID 649595) is 3-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carbonyl)amino]benzoic acid is CC/N=C1\SC(C(=O)Nc2cccc(C(=O)O)c2)CC(=O)N1CC.
What is the InChIKey of 3-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carbonyl)amino]benzoic acid?
The InChIKey is TZMGAZSFYOBZAW-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-3-17-16-19(4-2)13(20)9-12(24-16)14(21)18-11-7-5-6-10(8-11)15(22)23/h5-8,12H,3-4,9H2,1-2H3,(H,18,21)(H,22,23)/b17-16-.
What are the key properties of 3-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carbonyl)amino]benzoic acid?
3-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carbonyl)amino]benzoic acid has a molecular weight of 349.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carbonyl)amino]benzoic acid is sourced from PubChem (CID 649595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).