(5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C14H12N3O3S- — CID 91936190

IUPAC(5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCCC4)C(=O)N12
InChIInChI=1S/C14H13N3O3S/c18-12-10(13-17(12)11(7-21-13)14(19)20)6-8-5-9-3-1-2-4-16(9)15-8/h5-7,13H,1-4H2,(H,19,20)/p-1/b10-6-/t13-/m1/s1
InChIKeyXTADYNGCKRLHLU-AGEOTTOMSA-M
MW302.33 g/mol
LogP0.11
Rot. Bonds2

About (5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 91936190) has the molecular formula C14H12N3O3S- and a molecular weight of 302.33 g/mol. Its IUPAC name is (5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID91936190
Molecular FormulaC14H12N3O3S-
Molecular Weight302.33 g/mol
Exact Mass302.06
IUPAC Name(5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCCC4)C(=O)N12
InChIInChI=1S/C14H13N3O3S/c18-12-10(13-17(12)11(7-21-13)14(19)20)6-8-5-9-3-1-2-4-16(9)15-8/h5-7,13H,1-4H2,(H,19,20)/p-1/b10-6-/t13-/m1/s1
InChIKeyXTADYNGCKRLHLU-AGEOTTOMSA-M
XLogP0.11
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(5R,6Z)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11186006
(5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 91936194
sodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23688042
(5R,6Z)-6-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]thiazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 53317769
(5R)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 68684764
(5R)-6-(2,3-dihydropyrazolo[5,1-b][1,3]thiazol-6-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 68688223
6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 74085453
sodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70484765
sodium (6E)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23700850
sodium 7-oxo-6-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 69327531
4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbaldehyde
CID 11845421
(5R)-6-[(1-methylpyrazol-3-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67901780

Frequently Asked Questions

What is the IUPAC name of (5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 91936190) is (5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCCC4)C(=O)N12.
What is the InChIKey of (5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is XTADYNGCKRLHLU-AGEOTTOMSA-M. The full InChI is InChI=1S/C14H13N3O3S/c18-12-10(13-17(12)11(7-21-13)14(19)20)6-8-5-9-3-1-2-4-16(9)15-8/h5-7,13H,1-4H2,(H,19,20)/p-1/b10-6-/t13-/m1/s1.
What are the key properties of (5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 91936190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).