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

C25H30N6O7S2 — CID 139626866

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(3,4-dihydroxyphenyl)propyl-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-methoxyiminoacetyl]amino]-3-[[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139626866) has the molecular formula C25H30N6O7S2 and a molecular weight of 590.68 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(3,4-dihydroxyphenyl)propyl-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-methoxyiminoacetyl]amino]-3-[[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139626866
• Molecular Formula: C25H30N6O7S2
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.16
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+](C)(C)CCCc3ccc(O)c(O)c3)CSC12)c1csc(N)n1
• InChI: InChI=1S/C25H30N6O7S2/c1-31(2,8-4-5-13-6-7-16(32)17(33)9-13)10-14-11-39-23-19(22(35)30(23)20(14)24(36)37)28-21(34)18(29-38-3)15-12-40-25(26)27-15/h6-7,9,12,19,23H,4-5,8,10-11H2,1-3H3,(H5-,26,27,28,29,32,33,34,36,37)
• InChIKey: KBNMYGHZADXVKR-UHFFFAOYSA-N
• XLogP: -0.40
• TPSA: 190.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-methoxyiminoacetyl]amino]-3-[[3-(3,4-dihydroxyphenyl)propyl-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-methoxyiminoacetyl]amino]-3-[[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139626866) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(3,4-dihydroxyphenyl)propyl-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-methoxyiminoacetyl]amino]-3-[[3-(3,4-dihydroxyphenyl)propyl-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-methoxyiminoacetyl]amino]-3-[[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+](C)(C)CCCc3ccc(O)c(O)c3)CSC12)c1csc(N)n1.

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

The InChIKey is KBNMYGHZADXVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O7S2/c1-31(2,8-4-5-13-6-7-16(32)17(33)9-13)10-14-11-39-23-19(22(35)30(23)20(14)24(36)37)28-21(34)18(29-38-3)15-12-40-25(26)27-15/h6-7,9,12,19,23H,4-5,8,10-11H2,1-3H3,(H5-,26,27,28,29,32,33,34,36,37).

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(3,4-dihydroxyphenyl)propyl-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-methoxyiminoacetyl]amino]-3-[[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 590.68 g/mol, XLogP of -0.40, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139626866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).