(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H17N7O7S2 — CID 88807016

About (6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88807016) has the molecular formula C20H17N7O7S2 and a molecular weight of 531.53 g/mol. Its IUPAC name is (6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88807016
• Molecular Formula: C20H17N7O7S2
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.06
• IUPAC Name: (6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-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(CSc3ccc4n[nH]c(=O)n4n3)CS[C@@H]12)c1ccco1
• InChI: InChI=1S/C20H17N7O7S2/c1-33-25-13(10-3-2-6-34-10)16(28)21-14-17(29)26-15(19(30)31)9(8-36-18(14)26)7-35-12-5-4-11-22-23-20(32)27(11)24-12/h2-6,14,18H,7-8H2,1H3,(H,21,28)(H,23,32)(H,30,31)/b25-13-/t14?,18-/m0/s1
• InChIKey: WMLYEEZBPKMAME-OWSAUWCZSA-N
• XLogP: -0.11
• TPSA: 184.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	-0.11
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'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88807016) is (6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-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(CSc3ccc4n[nH]c(=O)n4n3)CS[C@@H]12)c1ccco1.

What is the InChIKey of (6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WMLYEEZBPKMAME-OWSAUWCZSA-N. The full InChI is InChI=1S/C20H17N7O7S2/c1-33-25-13(10-3-2-6-34-10)16(28)21-14-17(29)26-15(19(30)31)9(8-36-18(14)26)7-35-12-5-4-11-22-23-20(32)27(11)24-12/h2-6,14,18H,7-8H2,1H3,(H,21,28)(H,23,32)(H,30,31)/b25-13-/t14?,18-/m0/s1.

What are the key properties of (6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 531.53 g/mol, XLogP of -0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88807016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).