(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H13N5O8S2 — CID 131717671

About (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131717671) has the molecular formula C17H13N5O8S2 and a molecular weight of 479.45 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131717671
• Molecular Formula: C17H13N5O8S2
• Molecular Weight: 479.45 g/mol
• Exact Mass: 479.02
• IUPAC Name: (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(c3c(O)c(=O)c3=O)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C17H13N5O8S2/c1-30-21-7(5-3-32-17(18)19-5)13(26)20-8-14(27)22-9(16(28)29)4(2-31-15(8)22)6-10(23)12(25)11(6)24/h3,8,15,23H,2H2,1H3,(H2,18,19)(H,20,26)(H,28,29)/b21-7+/t8?,15-/m1/s1
• InChIKey: LFWNQIJDZAHZRM-VOCWBLSFSA-N
• XLogP: -1.73
• TPSA: 201.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.45
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131717671) is (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(c3c(O)c(=O)c3=O)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is LFWNQIJDZAHZRM-VOCWBLSFSA-N. The full InChI is InChI=1S/C17H13N5O8S2/c1-30-21-7(5-3-32-17(18)19-5)13(26)20-8-14(27)22-9(16(28)29)4(2-31-15(8)22)6-10(23)12(25)11(6)24/h3,8,15,23H,2H2,1H3,(H2,18,19)(H,20,26)(H,28,29)/b21-7+/t8?,15-/m1/s1.

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

(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 479.45 g/mol, XLogP of -1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131717671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).