(6S,7R)-3-[(5-amino-4-carboxy-1-methylimidazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H20N8O7S3 — CID 88677623

About (6S,7R)-3-[(5-amino-4-carboxy-1-methylimidazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-[(5-amino-4-carboxy-1-methylimidazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88677623) has the molecular formula C19H20N8O7S3 and a molecular weight of 568.62 g/mol. Its IUPAC name is (6S,7R)-3-[(5-amino-4-carboxy-1-methylimidazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-[(5-amino-4-carboxy-1-methylimidazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88677623
• Molecular Formula: C19H20N8O7S3
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.06
• IUPAC Name: (6S,7R)-3-[(5-amino-4-carboxy-1-methylimidazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C(=O)O)c(N)n3C)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C19H20N8O7S3/c1-26-12(20)9(16(30)31)24-19(26)37-4-6-3-35-15-10(14(29)27(15)11(6)17(32)33)23-13(28)8(25-34-2)7-5-36-18(21)22-7/h5,10,15H,3-4,20H2,1-2H3,(H2,21,22)(H,23,28)(H,30,31)(H,32,33)/b25-8-/t10-,15+/m1/s1
• InChIKey: AFTYWOHETHRNMJ-DELUZNBLSA-N
• XLogP: -0.38
• TPSA: 228.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 (6S,7R)-3-[(5-amino-4-carboxy-1-methylimidazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-[(5-amino-4-carboxy-1-methylimidazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88677623) is (6S,7R)-3-[(5-amino-4-carboxy-1-methylimidazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-[(5-amino-4-carboxy-1-methylimidazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-[(5-amino-4-carboxy-1-methylimidazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C(=O)O)c(N)n3C)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of (6S,7R)-3-[(5-amino-4-carboxy-1-methylimidazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AFTYWOHETHRNMJ-DELUZNBLSA-N. The full InChI is InChI=1S/C19H20N8O7S3/c1-26-12(20)9(16(30)31)24-19(26)37-4-6-3-35-15-10(14(29)27(15)11(6)17(32)33)23-13(28)8(25-34-2)7-5-36-18(21)22-7/h5,10,15H,3-4,20H2,1-2H3,(H2,21,22)(H,23,28)(H,30,31)(H,32,33)/b25-8-/t10-,15+/m1/s1.

What are the key properties of (6S,7R)-3-[(5-amino-4-carboxy-1-methylimidazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-[(5-amino-4-carboxy-1-methylimidazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 568.62 g/mol, XLogP of -0.38, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[(5-amino-4-carboxy-1-methylimidazol-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88677623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).