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

C10H11NO5S — CID 15946881

IUPAC(2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2/C(=C\C(=O)O)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C10H11NO5S/c1-10(2)6(9(15)16)11-7(14)4(3-5(12)13)8(11)17-10/h3,6,8H,1-2H3,(H,12,13)(H,15,16)/b4-3-/t6-,8+/m0/s1
InChIKeyBJXIZXYMGFDKBP-YRNGGQEVSA-N
MW257.27 g/mol
LogP0.14
Rot. Bonds2

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

(2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 15946881) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is (2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID15946881
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name(2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2/C(=C\C(=O)O)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C10H11NO5S/c1-10(2)6(9(15)16)11-7(14)4(3-5(12)13)8(11)17-10/h3,6,8H,1-2H3,(H,12,13)(H,15,16)/b4-3-/t6-,8+/m0/s1
InChIKeyBJXIZXYMGFDKBP-YRNGGQEVSA-N
XLogP0.14
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.14
H-Bond Donors ≤ 52
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)-6-(carboxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 15946881) is (2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2/C(=C\C(=O)O)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is BJXIZXYMGFDKBP-YRNGGQEVSA-N. The full InChI is InChI=1S/C10H11NO5S/c1-10(2)6(9(15)16)11-7(14)4(3-5(12)13)8(11)17-10/h3,6,8H,1-2H3,(H,12,13)(H,15,16)/b4-3-/t6-,8+/m0/s1.
What are the key properties of (2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 257.27 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 15946881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).