7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H30N9O7S2+ — CID 58970267

About 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 58970267) has the molecular formula C25H30N9O7S2+ and a molecular weight of 632.71 g/mol. Its IUPAC name is 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 58970267
• Molecular Formula: C25H30N9O7S2+
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.17
• IUPAC Name: 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNCCNc1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OC4(C(=O)O)CCC4)c4nsc(N)n4)C3SC2)cc1
• InChI: InChI=1S/C25H29N9O7S2/c1-27-7-8-28-14-3-9-33(10-4-14)11-13-12-42-21-16(20(36)34(21)17(13)22(37)38)29-19(35)15(18-30-24(26)43-32-18)31-41-25(23(39)40)5-2-6-25/h3-4,9-10,16,21,27H,2,5-8,11-12H2,1H3,(H5,26,29,30,32,35,37,38,39,40)/p+1/b31-15-
• InChIKey: BQZCBDLZVXFXPB-BVMLUPFRSA-O
• XLogP: -0.79
• TPSA: 225.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 58970267) is 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNCCNc1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OC4(C(=O)O)CCC4)c4nsc(N)n4)C3SC2)cc1.

What is the InChIKey of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BQZCBDLZVXFXPB-BVMLUPFRSA-O. The full InChI is InChI=1S/C25H29N9O7S2/c1-27-7-8-28-14-3-9-33(10-4-14)11-13-12-42-21-16(20(36)34(21)17(13)22(37)38)29-19(35)15(18-30-24(26)43-32-18)31-41-25(23(39)40)5-2-6-25/h3-4,9-10,16,21,27H,2,5-8,11-12H2,1H3,(H5,26,29,30,32,35,37,38,39,40)/p+1/b31-15-.

What are the key properties of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 632.71 g/mol, XLogP of -0.79, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 58970267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).