3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H23N11O5S3 — CID 23324185

About 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 23324185) has the molecular formula C18H23N11O5S3 and a molecular weight of 569.66 g/mol. Its IUPAC name is 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 23324185
• Molecular Formula: C18H23N11O5S3
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.10
• IUPAC Name: 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCCN)CSC12)c1nsc(N)n1
• InChI: InChI=1S/C18H23N11O5S3/c1-2-34-24-9(12-22-17(20)37-25-12)13(30)21-10-14(31)29-11(16(32)33)8(6-35-15(10)29)7-36-18-23-26-27-28(18)5-3-4-19/h10,15H,2-7,19H2,1H3,(H,21,30)(H,32,33)(H2,20,22,25)/b24-9+
• InChIKey: HYPOVAIGZWGPEX-PGGKNCGUSA-N
• XLogP: -1.27
• TPSA: 229.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 23324185) is 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCCN)CSC12)c1nsc(N)n1.

What is the InChIKey of 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HYPOVAIGZWGPEX-PGGKNCGUSA-N. The full InChI is InChI=1S/C18H23N11O5S3/c1-2-34-24-9(12-22-17(20)37-25-12)13(30)21-10-14(31)29-11(16(32)33)8(6-35-15(10)29)7-36-18-23-26-27-28(18)5-3-4-19/h10,15H,2-7,19H2,1H3,(H,21,30)(H,32,33)(H2,20,22,25)/b24-9+.

What are the key properties of 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 569.66 g/mol, XLogP of -1.27, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3-aminopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 23324185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).