3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid

C12H15N3O5S — CID 119237007

IUPAC3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C(=O)O
InChIInChI=1S/C12H15N3O5S/c1-8(12(17)18)7-13-11(16)9-3-2-4-15-5-6-21(19,20)14-10(9)15/h2-4,8H,5-7H2,1H3,(H,13,16)(H,17,18)
InChIKeyHOXJILFNISHIKA-UHFFFAOYSA-N
MW313.34 g/mol
LogP-0.68
Rot. Bonds4

About 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid

3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 119237007) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid
PubChem CID119237007
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C(=O)O
InChIInChI=1S/C12H15N3O5S/c1-8(12(17)18)7-13-11(16)9-3-2-4-15-5-6-21(19,20)14-10(9)15/h2-4,8H,5-7H2,1H3,(H,13,16)(H,17,18)
InChIKeyHOXJILFNISHIKA-UHFFFAOYSA-N
XLogP-0.68
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid (CID 119237007) is 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid is CC(CNC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C(=O)O.
What is the InChIKey of 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is HOXJILFNISHIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-8(12(17)18)7-13-11(16)9-3-2-4-15-5-6-21(19,20)14-10(9)15/h2-4,8H,5-7H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid?
3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 313.34 g/mol, XLogP of -0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 119237007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).