(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H20N6O7S2 — CID 54016840

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54016840) has the molecular formula C21H20N6O7S2 and a molecular weight of 532.56 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54016840
• Molecular Formula: C21H20N6O7S2
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.08
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=Cc3cc(=O)c(O)cn3C)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C21H20N6O7S2/c1-26-6-13(29)12(28)5-10(26)4-3-9-7-35-19-15(18(31)27(19)16(9)20(32)33)24-17(30)14(25-34-2)11-8-36-21(22)23-11/h3-6,8,15,19,29H,7H2,1-2H3,(H2,22,23)(H,24,30)(H,32,33)/t15-,19-/m1/s1
• InChIKey: KWFMLBVNSFJMFX-DNVCBOLYSA-N
• XLogP: -0.07
• TPSA: 189.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_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-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54016840) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=Cc3cc(=O)c(O)cn3C)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KWFMLBVNSFJMFX-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H20N6O7S2/c1-26-6-13(29)12(28)5-10(26)4-3-9-7-35-19-15(18(31)27(19)16(9)20(32)33)24-17(30)14(25-34-2)11-8-36-21(22)23-11/h3-6,8,15,19,29H,7H2,1-2H3,(H2,22,23)(H,24,30)(H,32,33)/t15-,19-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 532.56 g/mol, XLogP of -0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54016840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).