(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H20N6O5S4 — CID 172930635

About (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172930635) has the molecular formula C20H20N6O5S4 and a molecular weight of 552.69 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172930635
• Molecular Formula: C20H20N6O5S4
• Molecular Weight: 552.69 g/mol
• Exact Mass: 552.04
• IUPAC Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccsc3SC)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C20H20N6O5S4/c1-31-24-12(11-9-35-19(21)22-11)15(27)23-13-16(28)26-14(18(29)30)10(8-34-17(13)26)4-3-5-25-6-7-33-20(25)32-2/h3-4,6-7,9,13,17H,5,8H2,1-2H3,(H3-,21,22,23,27,29,30)/b4-3+,24-12-/t13?,17-/m1/s1
• InChIKey: KRRMEWDPPBAWBJ-UIMKFKKWSA-N
• XLogP: -0.19
• TPSA: 153.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172930635) is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccsc3SC)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is KRRMEWDPPBAWBJ-UIMKFKKWSA-N. The full InChI is InChI=1S/C20H20N6O5S4/c1-31-24-12(11-9-35-19(21)22-11)15(27)23-13-16(28)26-14(18(29)30)10(8-34-17(13)26)4-3-5-25-6-7-33-20(25)32-2/h3-4,6-7,9,13,17H,5,8H2,1-2H3,(H3-,21,22,23,27,29,30)/b4-3+,24-12-/t13?,17-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 552.69 g/mol, XLogP of -0.19, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172930635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).