(4-methoxyphenyl)methyl (6R,7R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H27ClN5O8S+ — CID 139641442

About (4-methoxyphenyl)methyl (6R,7R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139641442) has the molecular formula C29H27ClN5O8S+ and a molecular weight of 641.08 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139641442
• Molecular Formula: C29H27ClN5O8S+
• Molecular Weight: 641.08 g/mol
• Exact Mass: 640.13
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)CCl)C(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3ccc(-c4cnco4)cc3)CS[C@H]12
• InChI: InChI=1S/C29H26ClN5O8S/c1-40-20-5-3-17(4-6-20)14-42-29(39)25-19(13-34-9-7-18(8-10-34)22-12-31-16-43-22)15-44-28-24(27(38)35(25)28)32-26(37)23(33-41-2)21(36)11-30/h3-10,12,16,24,28H,11,13-15H2,1-2H3/p+1/t24-,28-/m1/s1
• InChIKey: FZXKMMIJDOTBII-UFHPHHKVSA-O
• XLogP: 1.85
• TPSA: 153.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.08
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139641442) is (4-methoxyphenyl)methyl (6R,7R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)CCl)C(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3ccc(-c4cnco4)cc3)CS[C@H]12.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FZXKMMIJDOTBII-UFHPHHKVSA-O. The full InChI is InChI=1S/C29H26ClN5O8S/c1-40-20-5-3-17(4-6-20)14-42-29(39)25-19(13-34-9-7-18(8-10-34)22-12-31-16-43-22)15-44-28-24(27(38)35(25)28)32-26(37)23(33-41-2)21(36)11-30/h3-10,12,16,24,28H,11,13-15H2,1-2H3/p+1/t24-,28-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 641.08 g/mol, XLogP of 1.85, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139641442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).