(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(3-formamido-5-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H24N8O8S2 — CID 88638861

About (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(3-formamido-5-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(3-formamido-5-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88638861) has the molecular formula C24H24N8O8S2 and a molecular weight of 616.64 g/mol. Its IUPAC name is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(3-formamido-5-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(3-formamido-5-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88638861
• Molecular Formula: C24H24N8O8S2
• Molecular Weight: 616.64 g/mol
• Exact Mass: 616.12
• IUPAC Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(3-formamido-5-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1cc(NC=O)c[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\O[C@H]4CCNC4=O)c4csc(N)n4)[C@@H]3SC2)c1
• InChI: InChI=1S/C24H24N8O8S2/c1-39-13-4-12(27-10-33)6-31(7-13)5-11-8-41-22-17(21(36)32(22)18(11)23(37)38)29-20(35)16(14-9-42-24(25)28-14)30-40-15-2-3-26-19(15)34/h4,6-7,9-10,15,17,22H,2-3,5,8H2,1H3,(H5-,25,26,27,28,29,33,34,35,37,38)/b30-16-/t15-,17+,22-/m0/s1
• InChIKey: IYSKMRVVQWYGJJ-PTZHYYGPSA-N
• XLogP: -2.70
• TPSA: 221.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(3-formamido-5-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(3-formamido-5-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88638861) is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(3-formamido-5-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(3-formamido-5-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(3-formamido-5-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1cc(NC=O)c[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\O[C@H]4CCNC4=O)c4csc(N)n4)[C@@H]3SC2)c1.

What is the InChIKey of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(3-formamido-5-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IYSKMRVVQWYGJJ-PTZHYYGPSA-N. The full InChI is InChI=1S/C24H24N8O8S2/c1-39-13-4-12(27-10-33)6-31(7-13)5-11-8-41-22-17(21(36)32(22)18(11)23(37)38)29-20(35)16(14-9-42-24(25)28-14)30-40-15-2-3-26-19(15)34/h4,6-7,9-10,15,17,22H,2-3,5,8H2,1H3,(H5-,25,26,27,28,29,33,34,35,37,38)/b30-16-/t15-,17+,22-/m0/s1.

What are the key properties of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(3-formamido-5-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(3-formamido-5-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 616.64 g/mol, XLogP of -2.70, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetyl]amino]-3-[(3-formamido-5-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88638861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).