3-[[3-amino-2-(2-hydroxyethyl)-1,5-dihydropyrazol-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H24N8O6S2 — CID 163182621

About 3-[[3-amino-2-(2-hydroxyethyl)-1,5-dihydropyrazol-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

3-[[3-amino-2-(2-hydroxyethyl)-1,5-dihydropyrazol-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 163182621) has the molecular formula C19H24N8O6S2 and a molecular weight of 524.59 g/mol. Its IUPAC name is 3-[[3-amino-2-(2-hydroxyethyl)-1,5-dihydropyrazol-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 3-[[3-amino-2-(2-hydroxyethyl)-1,5-dihydropyrazol-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 163182621
• Molecular Formula: C19H24N8O6S2
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.13
• IUPAC Name: 3-[[3-amino-2-(2-hydroxyethyl)-1,5-dihydropyrazol-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[NH+]3CC=C(N)N3CCO)CSC12)c1csc(N)n1
• InChI: InChI=1S/C19H24N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2,8,13,17,28H,3-7,20H2,1H3,(H2,21,22)(H,23,29)(H,31,32)
• InChIKey: ZSLYWWRWYIYLSM-UHFFFAOYSA-N
• XLogP: -4.61
• TPSA: 203.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	-4.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[[3-amino-2-(2-hydroxyethyl)-1,5-dihydropyrazol-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 3-[[3-amino-2-(2-hydroxyethyl)-1,5-dihydropyrazol-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 163182621) is 3-[[3-amino-2-(2-hydroxyethyl)-1,5-dihydropyrazol-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 3-[[3-amino-2-(2-hydroxyethyl)-1,5-dihydropyrazol-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 3-[[3-amino-2-(2-hydroxyethyl)-1,5-dihydropyrazol-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[NH+]3CC=C(N)N3CCO)CSC12)c1csc(N)n1.

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

The InChIKey is ZSLYWWRWYIYLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2,8,13,17,28H,3-7,20H2,1H3,(H2,21,22)(H,23,29)(H,31,32).

What are the key properties of 3-[[3-amino-2-(2-hydroxyethyl)-1,5-dihydropyrazol-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

3-[[3-amino-2-(2-hydroxyethyl)-1,5-dihydropyrazol-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 524.59 g/mol, XLogP of -4.61, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-amino-2-(2-hydroxyethyl)-1,5-dihydropyrazol-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 163182621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).