3-methyl-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid

C16H16N2O4S — CID 23322495

IUPAC3-methyl-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C2N=C(COc3ccccc3)SC21
InChIInChI=1S/C16H16N2O4S/c1-9(2)13(16(20)21)18-14(19)12-15(18)23-11(17-12)8-22-10-6-4-3-5-7-10/h3-7,12-13,15H,1,8H2,2H3,(H,20,21)
InChIKeyAVBXUKKKUJHJQQ-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.78
Rot. Bonds6

About 3-methyl-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid

3-methyl-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid (PubChem CID 23322495) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-methyl-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid.

Molecular Properties

Compound Name3-methyl-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
PubChem CID23322495
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name3-methyl-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C2N=C(COc3ccccc3)SC21
InChIInChI=1S/C16H16N2O4S/c1-9(2)13(16(20)21)18-14(19)12-15(18)23-11(17-12)8-22-10-6-4-3-5-7-10/h3-7,12-13,15H,1,8H2,2H3,(H,20,21)
InChIKeyAVBXUKKKUJHJQQ-UHFFFAOYSA-N
XLogP1.78
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The IUPAC name of 3-methyl-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid (CID 23322495) is 3-methyl-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid.
What is the SMILES notation for 3-methyl-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The canonical SMILES for 3-methyl-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid is C=C(C)C(C(=O)O)N1C(=O)C2N=C(COc3ccccc3)SC21.
What is the InChIKey of 3-methyl-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The InChIKey is AVBXUKKKUJHJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-9(2)13(16(20)21)18-14(19)12-15(18)23-11(17-12)8-22-10-6-4-3-5-7-10/h3-7,12-13,15H,1,8H2,2H3,(H,20,21).
What are the key properties of 3-methyl-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
3-methyl-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid has a molecular weight of 332.38 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid is sourced from PubChem (CID 23322495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).