sodium (6R,7R)-3-[(E)-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H21N6NaO5S2 — CID 69470090

About sodium (6R,7R)-3-[(E)-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-3-[(E)-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 69470090) has the molecular formula C20H21N6NaO5S2 and a molecular weight of 512.55 g/mol. Its IUPAC name is sodium (6R,7R)-3-[(E)-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7R)-3-[(E)-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 69470090
• Molecular Formula: C20H21N6NaO5S2
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.09
• IUPAC Name: sodium (6R,7R)-3-[(E)-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(CSc1ncn[nH]1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C3\CCN(CC4CC4)C3=O)CS[C@H]12.[Na+]
• InChI: InChI=1S/C20H22N6O5S2.Na/c27-13(8-33-20-21-9-22-24-20)23-14-17(29)26-15(19(30)31)12(7-32-18(14)26)5-11-3-4-25(16(11)28)6-10-1-2-10;/h5,9-10,14,18H,1-4,6-8H2,(H,23,27)(H,30,31)(H,21,22,24);/q;+1/p-1/b11-5+;/t14-,18-;/m1./s1
• InChIKey: LQZHEQWBYRUYSG-FZLQJZMWSA-M
• XLogP: -4.13
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	-4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-3-[(E)-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R,7R)-3-[(E)-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 69470090) is sodium (6R,7R)-3-[(E)-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R,7R)-3-[(E)-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R,7R)-3-[(E)-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(CSc1ncn[nH]1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C3\CCN(CC4CC4)C3=O)CS[C@H]12.[Na+].

What is the InChIKey of sodium (6R,7R)-3-[(E)-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LQZHEQWBYRUYSG-FZLQJZMWSA-M. The full InChI is InChI=1S/C20H22N6O5S2.Na/c27-13(8-33-20-21-9-22-24-20)23-14-17(29)26-15(19(30)31)12(7-32-18(14)26)5-11-3-4-25(16(11)28)6-10-1-2-10;/h5,9-10,14,18H,1-4,6-8H2,(H,23,27)(H,30,31)(H,21,22,24);/q;+1/p-1/b11-5+;/t14-,18-;/m1./s1.

What are the key properties of sodium (6R,7R)-3-[(E)-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R,7R)-3-[(E)-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 512.55 g/mol, XLogP of -4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7R)-3-[(E)-[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 69470090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).