(2E)-2-(2-amino-1,3-thiazol-5-yl)-N-[(6R,7R)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-2-(5-oxo-1H-tetrazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide

C22H23N10O4S2+ — CID 137218537

About (2E)-2-(2-amino-1,3-thiazol-5-yl)-N-[(6R,7R)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-2-(5-oxo-1H-tetrazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide

(2E)-2-(2-amino-1,3-thiazol-5-yl)-N-[(6R,7R)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-2-(5-oxo-1H-tetrazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide (PubChem CID 137218537) has the molecular formula C22H23N10O4S2+ and a molecular weight of 555.63 g/mol. Its IUPAC name is (2E)-2-(2-amino-1,3-thiazol-5-yl)-N-[(6R,7R)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-2-(5-oxo-1H-tetrazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide.

Molecular Properties

• Compound Name: (2E)-2-(2-amino-1,3-thiazol-5-yl)-N-[(6R,7R)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-2-(5-oxo-1H-tetrazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide
• PubChem CID: 137218537
• Molecular Formula: C22H23N10O4S2+
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.13
• IUPAC Name: (2E)-2-(2-amino-1,3-thiazol-5-yl)-N-[(6R,7R)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-2-(5-oxo-1H-tetrazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(n3nn[nH]c3=O)=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1cnc(N)s1
• InChI: InChI=1S/C22H22N10O4S2/c1-36-27-15(14-8-24-21(23)38-14)17(33)25-16-19(34)31-18(32-22(35)26-28-29-32)12(10-37-20(16)31)9-30-7-3-5-11-4-2-6-13(11)30/h3,5,7-8,16,20H,2,4,6,9-10H2,1H3,(H3-,23,24,25,26,27,29,33,35)/p+1/t16-,20-/m1/s1
• InChIKey: CQISRKQQUJTTFR-OXQOHEQNSA-O
• XLogP: -0.90
• TPSA: 177.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 (2E)-2-(2-amino-1,3-thiazol-5-yl)-N-[(6R,7R)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-2-(5-oxo-1H-tetrazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide?

The IUPAC name of (2E)-2-(2-amino-1,3-thiazol-5-yl)-N-[(6R,7R)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-2-(5-oxo-1H-tetrazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide (CID 137218537) is (2E)-2-(2-amino-1,3-thiazol-5-yl)-N-[(6R,7R)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-2-(5-oxo-1H-tetrazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide.

What is the SMILES notation for (2E)-2-(2-amino-1,3-thiazol-5-yl)-N-[(6R,7R)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-2-(5-oxo-1H-tetrazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide?

The canonical SMILES for (2E)-2-(2-amino-1,3-thiazol-5-yl)-N-[(6R,7R)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-2-(5-oxo-1H-tetrazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(n3nn[nH]c3=O)=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1cnc(N)s1.

What is the InChIKey of (2E)-2-(2-amino-1,3-thiazol-5-yl)-N-[(6R,7R)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-2-(5-oxo-1H-tetrazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide?

The InChIKey is CQISRKQQUJTTFR-OXQOHEQNSA-O. The full InChI is InChI=1S/C22H22N10O4S2/c1-36-27-15(14-8-24-21(23)38-14)17(33)25-16-19(34)31-18(32-22(35)26-28-29-32)12(10-37-20(16)31)9-30-7-3-5-11-4-2-6-13(11)30/h3,5,7-8,16,20H,2,4,6,9-10H2,1H3,(H3-,23,24,25,26,27,29,33,35)/p+1/t16-,20-/m1/s1.

What are the key properties of (2E)-2-(2-amino-1,3-thiazol-5-yl)-N-[(6R,7R)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-2-(5-oxo-1H-tetrazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide?

(2E)-2-(2-amino-1,3-thiazol-5-yl)-N-[(6R,7R)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-2-(5-oxo-1H-tetrazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide has a molecular weight of 555.63 g/mol, XLogP of -0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-(2-amino-1,3-thiazol-5-yl)-N-[(6R,7R)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-2-(5-oxo-1H-tetrazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide is sourced from PubChem (CID 137218537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).