(6S)-3-[(3-aminoquinolin-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

C23H21N7O5S2 — CID 88733481

About (6S)-3-[(3-aminoquinolin-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

(6S)-3-[(3-aminoquinolin-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 88733481) has the molecular formula C23H21N7O5S2 and a molecular weight of 539.60 g/mol. Its IUPAC name is (6S)-3-[(3-aminoquinolin-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: (6S)-3-[(3-aminoquinolin-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: 88733481
• Molecular Formula: C23H21N7O5S2
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.10
• IUPAC Name: (6S)-3-[(3-aminoquinolin-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[n+]3cc(N)cc4ccccc43)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C23H21N7O5S2/c1-35-28-16(14-10-37-23(25)26-14)19(31)27-17-20(32)30-18(22(33)34)12(9-36-21(17)30)7-29-8-13(24)6-11-4-2-3-5-15(11)29/h2-6,8,10,17,21H,7,9,24H2,1H3,(H3-,25,26,27,31,33,34)/t17?,21-/m0/s1
• InChIKey: NICPFECTAXDYDX-LFABVHOISA-N
• XLogP: -0.80
• TPSA: 179.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 (6S)-3-[(3-aminoquinolin-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 (6S)-3-[(3-aminoquinolin-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 88733481) is (6S)-3-[(3-aminoquinolin-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 (6S)-3-[(3-aminoquinolin-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 (6S)-3-[(3-aminoquinolin-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[n+]3cc(N)cc4ccccc43)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of (6S)-3-[(3-aminoquinolin-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 NICPFECTAXDYDX-LFABVHOISA-N. The full InChI is InChI=1S/C23H21N7O5S2/c1-35-28-16(14-10-37-23(25)26-14)19(31)27-17-20(32)30-18(22(33)34)12(9-36-21(17)30)7-29-8-13(24)6-11-4-2-3-5-15(11)29/h2-6,8,10,17,21H,7,9,24H2,1H3,(H3-,25,26,27,31,33,34)/t17?,21-/m0/s1.

What are the key properties of (6S)-3-[(3-aminoquinolin-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?

(6S)-3-[(3-aminoquinolin-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 539.60 g/mol, XLogP of -0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(3-aminoquinolin-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 88733481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).