(6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H26N6O7S3 — CID 88695108

About (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88695108) has the molecular formula C24H26N6O7S3 and a molecular weight of 606.71 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88695108
• Molecular Formula: C24H26N6O7S3
• Molecular Weight: 606.71 g/mol
• Exact Mass: 606.10
• IUPAC Name: (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1ccc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OCC(=O)OC(C)(C)C)c4cscn4)[C@H]3SC2)nn1
• InChI: InChI=1S/C24H26N6O7S3/c1-12-5-6-15(28-27-12)39-8-13-9-40-22-18(21(33)30(22)19(13)23(34)35)26-20(32)17(14-10-38-11-25-14)29-36-7-16(31)37-24(2,3)4/h5-6,10-11,18,22H,7-9H2,1-4H3,(H,26,32)(H,34,35)/b29-17-/t18?,22-/m1/s1
• InChIKey: QNGWGNUCDMGUFH-DQWHYHDESA-N
• XLogP: 1.83
• TPSA: 173.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.71
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88695108) is (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1ccc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OCC(=O)OC(C)(C)C)c4cscn4)[C@H]3SC2)nn1.

What is the InChIKey of (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QNGWGNUCDMGUFH-DQWHYHDESA-N. The full InChI is InChI=1S/C24H26N6O7S3/c1-12-5-6-15(28-27-12)39-8-13-9-40-22-18(21(33)30(22)19(13)23(34)35)26-20(32)17(14-10-38-11-25-14)29-36-7-16(31)37-24(2,3)4/h5-6,10-11,18,22H,7-9H2,1-4H3,(H,26,32)(H,34,35)/b29-17-/t18?,22-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 606.71 g/mol, XLogP of 1.83, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88695108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).