(6R,7R)-3-[(E)-3-(2-amino-6-methylpyrimidin-4-yl)sulfanylprop-1-enyl]-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

C21H22N8O5S3 — CID 10626738

About (6R,7R)-3-[(E)-3-(2-amino-6-methylpyrimidin-4-yl)sulfanylprop-1-enyl]-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

(6R,7R)-3-[(E)-3-(2-amino-6-methylpyrimidin-4-yl)sulfanylprop-1-enyl]-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 10626738) has the molecular formula C21H22N8O5S3 and a molecular weight of 562.66 g/mol. Its IUPAC name is (6R,7R)-3-[(E)-3-(2-amino-6-methylpyrimidin-4-yl)sulfanylprop-1-enyl]-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: (6R,7R)-3-[(E)-3-(2-amino-6-methylpyrimidin-4-yl)sulfanylprop-1-enyl]-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: 10626738
• Molecular Formula: C21H22N8O5S3
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.09
• IUPAC Name: (6R,7R)-3-[(E)-3-(2-amino-6-methylpyrimidin-4-yl)sulfanylprop-1-enyl]-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(/C=C/CSc3cc(C)nc(N)n3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C21H22N8O5S3/c1-9-6-12(26-20(22)24-9)35-5-3-4-10-7-36-18-14(17(31)29(18)15(10)19(32)33)27-16(30)13(28-34-2)11-8-37-21(23)25-11/h3-4,6,8,14,18H,5,7H2,1-2H3,(H2,23,25)(H,27,30)(H,32,33)(H2,22,24,26)/b4-3+,28-13-/t14-,18-/m1/s1
• InChIKey: KIUPAYSLDGASDN-DYQSXVIMSA-N
• XLogP: 0.84
• TPSA: 199.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 (6R,7R)-3-[(E)-3-(2-amino-6-methylpyrimidin-4-yl)sulfanylprop-1-enyl]-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 (6R,7R)-3-[(E)-3-(2-amino-6-methylpyrimidin-4-yl)sulfanylprop-1-enyl]-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 10626738) is (6R,7R)-3-[(E)-3-(2-amino-6-methylpyrimidin-4-yl)sulfanylprop-1-enyl]-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 (6R,7R)-3-[(E)-3-(2-amino-6-methylpyrimidin-4-yl)sulfanylprop-1-enyl]-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 (6R,7R)-3-[(E)-3-(2-amino-6-methylpyrimidin-4-yl)sulfanylprop-1-enyl]-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(/C=C/CSc3cc(C)nc(N)n3)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-3-[(E)-3-(2-amino-6-methylpyrimidin-4-yl)sulfanylprop-1-enyl]-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 KIUPAYSLDGASDN-DYQSXVIMSA-N. The full InChI is InChI=1S/C21H22N8O5S3/c1-9-6-12(26-20(22)24-9)35-5-3-4-10-7-36-18-14(17(31)29(18)15(10)19(32)33)27-16(30)13(28-34-2)11-8-37-21(23)25-11/h3-4,6,8,14,18H,5,7H2,1-2H3,(H2,23,25)(H,27,30)(H,32,33)(H2,22,24,26)/b4-3+,28-13-/t14-,18-/m1/s1.

What are the key properties of (6R,7R)-3-[(E)-3-(2-amino-6-methylpyrimidin-4-yl)sulfanylprop-1-enyl]-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?

(6R,7R)-3-[(E)-3-(2-amino-6-methylpyrimidin-4-yl)sulfanylprop-1-enyl]-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 562.66 g/mol, XLogP of 0.84, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(E)-3-(2-amino-6-methylpyrimidin-4-yl)sulfanylprop-1-enyl]-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 10626738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).