(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-formamidoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H19N7O5S2 — CID 88500653

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-formamidoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-formamidoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88500653) has the molecular formula C21H19N7O5S2 and a molecular weight of 513.56 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-formamidoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-formamidoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88500653
• Molecular Formula: C21H19N7O5S2
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.09
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-formamidoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(C(NC=O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccn5ccccc54)CS[C@H]23)cs1
• InChI: InChI=1S/C21H19N7O5S2/c22-21-24-12(9-35-21)14(23-10-29)17(30)25-15-18(31)28-16(20(32)33)11(8-34-19(15)28)7-27-6-5-26-4-2-1-3-13(26)27/h1-6,9-10,14-15,19H,7-8H2,(H4-,22,23,24,25,29,30,32,33)/t14?,15-,19-/m1/s1
• InChIKey: YVRSKILELFECDF-PQYJZYHDSA-N
• XLogP: -1.84
• TPSA: 165.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-formamidoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-formamidoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88500653) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-formamidoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-formamidoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-formamidoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(C(NC=O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccn5ccccc54)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-formamidoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YVRSKILELFECDF-PQYJZYHDSA-N. The full InChI is InChI=1S/C21H19N7O5S2/c22-21-24-12(9-35-21)14(23-10-29)17(30)25-15-18(31)28-16(20(32)33)11(8-34-19(15)28)7-27-6-5-26-4-2-1-3-13(26)27/h1-6,9-10,14-15,19H,7-8H2,(H4-,22,23,24,25,29,30,32,33)/t14?,15-,19-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-formamidoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-formamidoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 513.56 g/mol, XLogP of -1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-formamidoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88500653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).