(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H20Cl3N5O7S2 — CID 59908149

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 59908149) has the molecular formula C26H20Cl3N5O7S2 and a molecular weight of 684.97 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 59908149
• Molecular Formula: C26H20Cl3N5O7S2
• Molecular Weight: 684.97 g/mol
• Exact Mass: 682.99
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COc3cc(Cl)ccc3Oc3ccc(Cl)cc3Cl)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C26H20Cl3N5O7S2/c1-39-33-19(15-10-43-26(30)31-15)22(35)32-20-23(36)34-21(25(37)38)11(9-42-24(20)34)8-40-18-7-13(28)3-5-17(18)41-16-4-2-12(27)6-14(16)29/h2-7,10,20,24H,8-9H2,1H3,(H2,30,31)(H,32,35)(H,37,38)/b33-19-/t20-,24-/m1/s1
• InChIKey: IKUKTYDWXUQJSD-RTAPIITGSA-N
• XLogP: 4.65
• TPSA: 165.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.97
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 59908149) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COc3cc(Cl)ccc3Oc3ccc(Cl)cc3Cl)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is IKUKTYDWXUQJSD-RTAPIITGSA-N. The full InChI is InChI=1S/C26H20Cl3N5O7S2/c1-39-33-19(15-10-43-26(30)31-15)22(35)32-20-23(36)34-21(25(37)38)11(9-42-24(20)34)8-40-18-7-13(28)3-5-17(18)41-16-4-2-12(27)6-14(16)29/h2-7,10,20,24H,8-9H2,1H3,(H2,30,31)(H,32,35)(H,37,38)/b33-19-/t20-,24-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 684.97 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 59908149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).