(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[(1S,3S)-3,4-dihydroxy-1-methylpiperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H27N6O7S2+ — CID 54057658

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[(1S,3S)-3,4-dihydroxy-1-methylpiperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[(1S,3S)-3,4-dihydroxy-1-methylpiperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54057658) has the molecular formula C20H27N6O7S2+ and a molecular weight of 527.61 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[(1S,3S)-3,4-dihydroxy-1-methylpiperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[(1S,3S)-3,4-dihydroxy-1-methylpiperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54057658
• Molecular Formula: C20H27N6O7S2+
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.14
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[(1S,3S)-3,4-dihydroxy-1-methylpiperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N@+]3(C)CCC(O)[C@@H](O)C3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C20H26N6O7S2/c1-26(4-3-11(27)12(28)6-26)5-9-7-34-18-14(17(30)25(18)15(9)19(31)32)23-16(29)13(24-33-2)10-8-35-20(21)22-10/h8,11-12,14,18,27-28H,3-7H2,1-2H3,(H3-,21,22,23,29,31,32)/p+1/t11?,12-,14?,18-,26-/m0/s1
• InChIKey: LXKAAIQSFJMNCO-BHAYAFAGSA-O
• XLogP: -1.61
• TPSA: 187.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[(1S,3S)-3,4-dihydroxy-1-methylpiperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[(1S,3S)-3,4-dihydroxy-1-methylpiperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54057658) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[(1S,3S)-3,4-dihydroxy-1-methylpiperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[(1S,3S)-3,4-dihydroxy-1-methylpiperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N@+]3(C)CCC(O)[C@@H](O)C3)CS[C@@H]12)c1csc(N)n1.

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

The InChIKey is LXKAAIQSFJMNCO-BHAYAFAGSA-O. The full InChI is InChI=1S/C20H26N6O7S2/c1-26(4-3-11(27)12(28)6-26)5-9-7-34-18-14(17(30)25(18)15(9)19(31)32)23-16(29)13(24-33-2)10-8-35-20(21)22-10/h8,11-12,14,18,27-28H,3-7H2,1-2H3,(H3-,21,22,23,29,31,32)/p+1/t11?,12-,14?,18-,26-/m0/s1.

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

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[(1S,3S)-3,4-dihydroxy-1-methylpiperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 527.61 g/mol, XLogP of -1.61, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[(1S,3S)-3,4-dihydroxy-1-methylpiperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54057658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).