(2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C11H13NO4S — CID 20839360

IUPAC(2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)/C=C1/C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C11H13NO4S/c1-5(13)4-6-8(14)12-7(10(15)16)11(2,3)17-9(6)12/h4,7,9H,1-3H3,(H,15,16)/b6-4-/t7-,9+/m0/s1
InChIKeyIKGZFJCMJFERPR-JSCIZMSRSA-N
MW255.29 g/mol
LogP0.65
Rot. Bonds2

About (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 20839360) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID20839360
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name(2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)/C=C1/C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C11H13NO4S/c1-5(13)4-6-8(14)12-7(10(15)16)11(2,3)17-9(6)12/h4,7,9H,1-3H3,(H,15,16)/b6-4-/t7-,9+/m0/s1
InChIKeyIKGZFJCMJFERPR-JSCIZMSRSA-N
XLogP0.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 20839360) is (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)/C=C1/C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.
What is the InChIKey of (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is IKGZFJCMJFERPR-JSCIZMSRSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-5(13)4-6-8(14)12-7(10(15)16)11(2,3)17-9(6)12/h4,7,9H,1-3H3,(H,15,16)/b6-4-/t7-,9+/m0/s1.
What are the key properties of (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6Z)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 20839360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).