(6R,7R)-3-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-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-carboxylate

C20H21N7O6S3 — CID 15061010

About (6R,7R)-3-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-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-carboxylate

(6R,7R)-3-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-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-carboxylate (PubChem CID 15061010) has the molecular formula C20H21N7O6S3 and a molecular weight of 551.63 g/mol. Its IUPAC name is (6R,7R)-3-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-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-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-3-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-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-carboxylate
• PubChem CID: 15061010
• Molecular Formula: C20H21N7O6S3
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.07
• IUPAC Name: (6R,7R)-3-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-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-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3csc(CC(N)=O)c3C)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C20H21N7O6S3/c1-8-11(3-12(21)28)36-7-26(8)4-9-5-34-18-14(17(30)27(18)15(9)19(31)32)24-16(29)13(25-33-2)10-6-35-20(22)23-10/h6-7,14,18H,3-5H2,1-2H3,(H5-,21,22,23,24,28,29,31,32)/b25-13-/t14-,18-/m1/s1
• InChIKey: MPNSNPVGXRLLKK-UENOFOJGSA-N
• XLogP: -2.13
• TPSA: 197.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-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-carboxylate?

The IUPAC name of (6R,7R)-3-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-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-carboxylate (CID 15061010) is (6R,7R)-3-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-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-carboxylate.

What is the SMILES notation for (6R,7R)-3-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-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-carboxylate?

The canonical SMILES for (6R,7R)-3-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-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-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3csc(CC(N)=O)c3C)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-3-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-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-carboxylate?

The InChIKey is MPNSNPVGXRLLKK-UENOFOJGSA-N. The full InChI is InChI=1S/C20H21N7O6S3/c1-8-11(3-12(21)28)36-7-26(8)4-9-5-34-18-14(17(30)27(18)15(9)19(31)32)24-16(29)13(25-33-2)10-6-35-20(22)23-10/h6-7,14,18H,3-5H2,1-2H3,(H5-,21,22,23,24,28,29,31,32)/b25-13-/t14-,18-/m1/s1.

What are the key properties of (6R,7R)-3-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-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-carboxylate?

(6R,7R)-3-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-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-carboxylate has a molecular weight of 551.63 g/mol, XLogP of -2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-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-carboxylate is sourced from PubChem (CID 15061010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).