(2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C14H14N2O5S — CID 44624624

IUPAC(2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C14H14N2O5S/c1-14(2)10(13(18)19)16-11(17)9(12(16)22(14,20)21)7-8-5-3-4-6-15-8/h3-7,10,12H,1-2H3,(H,18,19)/b9-7-/t10-,12+/m0/s1
InChIKeyULXVZLFWOMQRMW-PJFTZXESSA-N
MW322.34 g/mol
LogP0.29
Rot. Bonds2

About (2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 44624624) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is (2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID44624624
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name(2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C14H14N2O5S/c1-14(2)10(13(18)19)16-11(17)9(12(16)22(14,20)21)7-8-5-3-4-6-15-8/h3-7,10,12H,1-2H3,(H,18,19)/b9-7-/t10-,12+/m0/s1
InChIKeyULXVZLFWOMQRMW-PJFTZXESSA-N
XLogP0.29
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 44624624) is (2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)[C@H](C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ULXVZLFWOMQRMW-PJFTZXESSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-14(2)10(13(18)19)16-11(17)9(12(16)22(14,20)21)7-8-5-3-4-6-15-8/h3-7,10,12H,1-2H3,(H,18,19)/b9-7-/t10-,12+/m0/s1.
What are the key properties of (2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 322.34 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6Z)-3,3-dimethyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 44624624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).