7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[2-(3,4-dihydroxyphenyl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H30N6O9S2 — CID 139626874

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[2-(3,4-dihydroxyphenyl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[2-(3,4-dihydroxyphenyl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139626874) has the molecular formula C27H30N6O9S2 and a molecular weight of 646.70 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[2-(3,4-dihydroxyphenyl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[2-(3,4-dihydroxyphenyl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139626874
• Molecular Formula: C27H30N6O9S2
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.15
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[2-(3,4-dihydroxyphenyl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[N+](C)(CCc1ccc(O)c(O)c1)CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C2SC1
• InChI: InChI=1S/C27H30N6O9S2/c1-33(2,8-5-13-3-4-16(34)17(35)9-13)10-14-11-43-23-19(22(37)32(23)20(14)24(38)39)30-21(36)18(15-12-44-26(28)29-15)31-42-27(6-7-27)25(40)41/h3-4,9,12,19,23H,5-8,10-11H2,1-2H3,(H6-,28,29,30,31,34,35,36,38,39,40,41)
• InChIKey: OQCMJIYWJYDIRZ-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 227.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.70
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[2-(3,4-dihydroxyphenyl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[2-(3,4-dihydroxyphenyl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139626874) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[2-(3,4-dihydroxyphenyl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[2-(3,4-dihydroxyphenyl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[2-(3,4-dihydroxyphenyl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[N+](C)(CCc1ccc(O)c(O)c1)CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C2SC1.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[2-(3,4-dihydroxyphenyl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is OQCMJIYWJYDIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O9S2/c1-33(2,8-5-13-3-4-16(34)17(35)9-13)10-14-11-43-23-19(22(37)32(23)20(14)24(38)39)30-21(36)18(15-12-44-26(28)29-15)31-42-27(6-7-27)25(40)41/h3-4,9,12,19,23H,5-8,10-11H2,1-2H3,(H6-,28,29,30,31,34,35,36,38,39,40,41).

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[2-(3,4-dihydroxyphenyl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[2-(3,4-dihydroxyphenyl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 646.70 g/mol, XLogP of -0.80, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[2-(3,4-dihydroxyphenyl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139626874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).