(2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C10H11NO7S — CID 10314754

IUPAC(2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)/C(=C/C(=O)O)[C@H]2S1(=O)=O
InChIInChI=1S/C10H11NO7S/c1-10(2)6(9(15)16)11-7(14)4(3-5(12)13)8(11)19(10,17)18/h3,6,8H,1-2H3,(H,12,13)(H,15,16)/b4-3-/t6-,8+/m0/s1
InChIKeyBFVDGHQWCMHZCR-YRNGGQEVSA-N
MW289.27 g/mol
LogP-1.17
Rot. Bonds2

About (2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 10314754) has the molecular formula C10H11NO7S and a molecular weight of 289.27 g/mol. Its IUPAC name is (2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID10314754
Molecular FormulaC10H11NO7S
Molecular Weight289.27 g/mol
Exact Mass289.03
IUPAC Name(2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)/C(=C/C(=O)O)[C@H]2S1(=O)=O
InChIInChI=1S/C10H11NO7S/c1-10(2)6(9(15)16)11-7(14)4(3-5(12)13)8(11)19(10,17)18/h3,6,8H,1-2H3,(H,12,13)(H,15,16)/b4-3-/t6-,8+/m0/s1
InChIKeyBFVDGHQWCMHZCR-YRNGGQEVSA-N
XLogP-1.17
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 10314754) is (2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)[C@H](C(=O)O)N2C(=O)/C(=C/C(=O)O)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is BFVDGHQWCMHZCR-YRNGGQEVSA-N. The full InChI is InChI=1S/C10H11NO7S/c1-10(2)6(9(15)16)11-7(14)4(3-5(12)13)8(11)19(10,17)18/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-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 289.27 g/mol, XLogP of -1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6Z)-6-(carboxymethylidene)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 10314754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).