(6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-(1-cyclopentyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H22N7O6S2- — CID 136659214

About (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-(1-cyclopentyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-(1-cyclopentyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 136659214) has the molecular formula C21H22N7O6S2- and a molecular weight of 532.58 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-(1-cyclopentyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-(1-cyclopentyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 136659214
• Molecular Formula: C21H22N7O6S2-
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.11
• IUPAC Name: (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-(1-cyclopentyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N\O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(C5CCCC5)C4=O)CS[C@H]23)ns1
• InChI: InChI=1S/C21H23N7O6S2/c22-21-24-15(26-36-21)12(25-34)16(29)23-13-18(31)28-14(20(32)33)10(8-35-19(13)28)7-9-5-6-27(17(9)30)11-3-1-2-4-11/h7,11,13,19,34H,1-6,8H2,(H,23,29)(H,32,33)(H2,22,24,26)/p-1/b9-7+,25-12+/t13-,19-/m1/s1
• InChIKey: NWXSGGGEMLSEQK-RCGFCBBUSA-M
• XLogP: -1.20
• TPSA: 194.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-(1-cyclopentyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-(1-cyclopentyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 136659214) is (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-(1-cyclopentyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-(1-cyclopentyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-(1-cyclopentyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N\O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(C5CCCC5)C4=O)CS[C@H]23)ns1.

What is the InChIKey of (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-(1-cyclopentyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NWXSGGGEMLSEQK-RCGFCBBUSA-M. The full InChI is InChI=1S/C21H23N7O6S2/c22-21-24-15(26-36-21)12(25-34)16(29)23-13-18(31)28-14(20(32)33)10(8-35-19(13)28)7-9-5-6-27(17(9)30)11-3-1-2-4-11/h7,11,13,19,34H,1-6,8H2,(H,23,29)(H,32,33)(H2,22,24,26)/p-1/b9-7+,25-12+/t13-,19-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-(1-cyclopentyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-(1-cyclopentyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 532.58 g/mol, XLogP of -1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-(1-cyclopentyl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 136659214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).