2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetic acid

C12H14N2O4S — CID 87440801

IUPAC2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetic acid
SMILESCN1C(=O)C(CC(=O)O)(C2C=CCC2)C(=O)NC1=S
InChIInChI=1S/C12H14N2O4S/c1-14-10(18)12(6-8(15)16,7-4-2-3-5-7)9(17)13-11(14)19/h2,4,7H,3,5-6H2,1H3,(H,15,16)(H,13,17,19)
InChIKeyMGWWVKIGJVZBIF-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.29
Rot. Bonds3

About 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetic acid

2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetic acid (PubChem CID 87440801) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetic acid.

Molecular Properties

Compound Name2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetic acid
PubChem CID87440801
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetic acid
SMILESCN1C(=O)C(CC(=O)O)(C2C=CCC2)C(=O)NC1=S
InChIInChI=1S/C12H14N2O4S/c1-14-10(18)12(6-8(15)16,7-4-2-3-5-7)9(17)13-11(14)19/h2,4,7H,3,5-6H2,1H3,(H,15,16)(H,13,17,19)
InChIKeyMGWWVKIGJVZBIF-UHFFFAOYSA-N
XLogP0.29
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetic acid?
The IUPAC name of 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetic acid (CID 87440801) is 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetic acid.
What is the SMILES notation for 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetic acid?
The canonical SMILES for 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetic acid is CN1C(=O)C(CC(=O)O)(C2C=CCC2)C(=O)NC1=S.
What is the InChIKey of 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetic acid?
The InChIKey is MGWWVKIGJVZBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-14-10(18)12(6-8(15)16,7-4-2-3-5-7)9(17)13-11(14)19/h2,4,7H,3,5-6H2,1H3,(H,15,16)(H,13,17,19).
What are the key properties of 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetic acid?
2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetic acid has a molecular weight of 282.32 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetic acid is sourced from PubChem (CID 87440801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).