7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H27N10O6S2+ — CID 135487843

About 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-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-hydroxyiminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 135487843) has the molecular formula C23H27N10O6S2+ and a molecular weight of 603.67 g/mol. Its IUPAC name is 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-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-hydroxyiminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 135487843
• Molecular Formula: C23H27N10O6S2+
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.16
• IUPAC Name: 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)O)=C(C[n+]4cccc5c4ncn5CCCNCCO)CSC23)ns1
• InChI: InChI=1S/C23H26N10O6S2/c24-23-28-17(30-41-23)14(29-39)19(35)27-15-20(36)33-16(22(37)38)12(10-40-21(15)33)9-31-6-1-3-13-18(31)26-11-32(13)7-2-4-25-5-8-34/h1,3,6,11,15,21,25,34H,2,4-5,7-10H2,(H4-,24,27,28,30,35,37,38,39)/p+1
• InChIKey: GBXQDEFLMTWIKT-UHFFFAOYSA-O
• XLogP: -1.65
• TPSA: 225.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-hydroxyiminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-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-hydroxyiminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 135487843) is 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-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-hydroxyiminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-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-hydroxyiminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)O)=C(C[n+]4cccc5c4ncn5CCCNCCO)CSC23)ns1.

What is the InChIKey of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GBXQDEFLMTWIKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N10O6S2/c24-23-28-17(30-41-23)14(29-39)19(35)27-15-20(36)33-16(22(37)38)12(10-40-21(15)33)9-31-6-1-3-13-18(31)26-11-32(13)7-2-4-25-5-8-34/h1,3,6,11,15,21,25,34H,2,4-5,7-10H2,(H4-,24,27,28,30,35,37,38,39)/p+1.

What are the key properties of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-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-hydroxyiminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 603.67 g/mol, XLogP of -1.65, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[3-(2-hydroxyethylamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 135487843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).