prop-2-enyl (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H24N8O6S3 — CID 66552061

IUPACprop-2-enyl (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(CSc2nncs2)OC[C@@H]2[C@H](NC(=O)/C(=N\OC3CCCC3)c3nsc(N)n3)C(=O)N12
InChIInChI=1S/C22H24N8O6S3/c1-2-7-34-20(33)16-13(9-37-22-27-24-10-38-22)35-8-12-14(19(32)30(12)16)25-18(31)15(17-26-21(23)39-29-17)28-36-11-5-3-4-6-11/h2,10-12,14H,1,3-9H2,(H,25,31)(H2,23,26,29)/b28-15-/t12-,14+/m1/s1
InChIKeyFKXAICIJYDQMOE-BHKXGHLISA-N
MW592.69 g/mol
LogP1.09
Rot. Bonds11

About prop-2-enyl (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

prop-2-enyl (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 66552061) has the molecular formula C22H24N8O6S3 and a molecular weight of 592.69 g/mol. Its IUPAC name is prop-2-enyl (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID66552061
Molecular FormulaC22H24N8O6S3
Molecular Weight592.69 g/mol
Exact Mass592.10
IUPAC Nameprop-2-enyl (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(CSc2nncs2)OC[C@@H]2[C@H](NC(=O)/C(=N\OC3CCCC3)c3nsc(N)n3)C(=O)N12
InChIInChI=1S/C22H24N8O6S3/c1-2-7-34-20(33)16-13(9-37-22-27-24-10-38-22)35-8-12-14(19(32)30(12)16)25-18(31)15(17-26-21(23)39-29-17)28-36-11-5-3-4-6-11/h2,10-12,14H,1,3-9H2,(H,25,31)(H2,23,26,29)/b28-15-/t12-,14+/m1/s1
InChIKeyFKXAICIJYDQMOE-BHKXGHLISA-N
XLogP1.09
TPSA184.11 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze prop-2-enyl (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13137609
(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13137610
7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10053106
7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentan-3-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11757364
benzhydryl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10055407
7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10325108
(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54564740
(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88676728
(6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-enylpyridin-1-ium-4-yl)sulfanylmethyl]-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate
CID 10327236
(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54311007
7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 23324148
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 131712740

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 66552061) is prop-2-enyl (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCOC(=O)C1=C(CSc2nncs2)OC[C@@H]2[C@H](NC(=O)/C(=N\OC3CCCC3)c3nsc(N)n3)C(=O)N12.
What is the InChIKey of prop-2-enyl (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is FKXAICIJYDQMOE-BHKXGHLISA-N. The full InChI is InChI=1S/C22H24N8O6S3/c1-2-7-34-20(33)16-13(9-37-22-27-24-10-38-22)35-8-12-14(19(32)30(12)16)25-18(31)15(17-26-21(23)39-29-17)28-36-11-5-3-4-6-11/h2,10-12,14H,1,3-9H2,(H,25,31)(H2,23,26,29)/b28-15-/t12-,14+/m1/s1.
What are the key properties of prop-2-enyl (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
prop-2-enyl (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 592.69 g/mol, XLogP of 1.09, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 66552061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).