benzhydryl (6R)-3-ethynyl-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H23N5O7S2 — CID 88626028

About benzhydryl (6R)-3-ethynyl-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-ethynyl-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88626028) has the molecular formula C29H23N5O7S2 and a molecular weight of 617.67 g/mol. Its IUPAC name is benzhydryl (6R)-3-ethynyl-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-ethynyl-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88626028
• Molecular Formula: C29H23N5O7S2
• Molecular Weight: 617.67 g/mol
• Exact Mass: 617.10
• IUPAC Name: benzhydryl (6R)-3-ethynyl-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C#CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)/C(=N/OC)c3csc(NC=O)n3)[C@H]2S(=O)C1
• InChI: InChI=1S/C29H23N5O7S2/c1-3-17-15-43(39)27-22(32-25(36)21(33-40-2)20-14-42-29(31-20)30-16-35)26(37)34(27)23(17)28(38)41-24(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h1,4-14,16,22,24,27H,15H2,2H3,(H,32,36)(H,30,31,35)/b33-21+/t22?,27-,43?/m1/s1
• InChIKey: MMILOUGUDAIPDO-SHYIVGINSA-N
• XLogP: 1.70
• TPSA: 156.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.67
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-ethynyl-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-3-ethynyl-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88626028) is benzhydryl (6R)-3-ethynyl-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-ethynyl-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-ethynyl-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C#CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)/C(=N/OC)c3csc(NC=O)n3)[C@H]2S(=O)C1.

What is the InChIKey of benzhydryl (6R)-3-ethynyl-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MMILOUGUDAIPDO-SHYIVGINSA-N. The full InChI is InChI=1S/C29H23N5O7S2/c1-3-17-15-43(39)27-22(32-25(36)21(33-40-2)20-14-42-29(31-20)30-16-35)26(37)34(27)23(17)28(38)41-24(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h1,4-14,16,22,24,27H,15H2,2H3,(H,32,36)(H,30,31,35)/b33-21+/t22?,27-,43?/m1/s1.

What are the key properties of benzhydryl (6R)-3-ethynyl-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-3-ethynyl-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 617.67 g/mol, XLogP of 1.70, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-ethynyl-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88626028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).