(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H21N9O5S4 — CID 25070728

About (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 25070728) has the molecular formula C25H21N9O5S4 and a molecular weight of 655.77 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 25070728
• Molecular Formula: C25H21N9O5S4
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.05
• IUPAC Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N\O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nc(Cn5cnc(-c6cccnc6)c5)cs4)CS[C@H]23)cs1
• InChI: InChI=1S/C25H21N9O5S4/c26-24-30-16(10-41-24)17(32-39)20(35)31-18-21(36)34-19(23(37)38)13(7-40-22(18)34)8-42-25-29-14(9-43-25)5-33-6-15(28-11-33)12-2-1-3-27-4-12/h1-4,6,9-11,18,22,39H,5,7-8H2,(H2,26,30)(H,31,35)(H,37,38)/b32-17+/t18-,22-/m1/s1
• InChIKey: CCZIMOXFDBBVGX-LHUDEYBGSA-N
• XLogP: 2.20
• TPSA: 201.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 25070728) is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N\O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nc(Cn5cnc(-c6cccnc6)c5)cs4)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CCZIMOXFDBBVGX-LHUDEYBGSA-N. The full InChI is InChI=1S/C25H21N9O5S4/c26-24-30-16(10-41-24)17(32-39)20(35)31-18-21(36)34-19(23(37)38)13(7-40-22(18)34)8-42-25-29-14(9-43-25)5-33-6-15(28-11-33)12-2-1-3-27-4-12/h1-4,6,9-11,18,22,39H,5,7-8H2,(H2,26,30)(H,31,35)(H,37,38)/b32-17+/t18-,22-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 655.77 g/mol, XLogP of 2.20, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 25070728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).