(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]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

C24H23N7O5S2 — CID 88500613

About (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]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 88500613) has the molecular formula C24H23N7O5S2 and a molecular weight of 553.63 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]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: 88500613
• Molecular Formula: C24H23N7O5S2
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.12
• IUPAC Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]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(=N\OCC2CC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccn5ccccc54)CS[C@H]23)cs1
• InChI: InChI=1S/C24H23N7O5S2/c25-24-26-15(12-38-24)17(28-36-10-13-4-5-13)20(32)27-18-21(33)31-19(23(34)35)14(11-37-22(18)31)9-30-8-7-29-6-2-1-3-16(29)30/h1-3,6-8,12-13,18,22H,4-5,9-11H2,(H3-,25,26,27,32,34,35)/b28-17+/t18-,22-/m1/s1
• InChIKey: GWWKSUAXQCUEIR-WEQDFQRJSA-N
• XLogP: -0.50
• TPSA: 158.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	2
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 (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]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 88500613) is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]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(=N\OCC2CC2)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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]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 GWWKSUAXQCUEIR-WEQDFQRJSA-N. The full InChI is InChI=1S/C24H23N7O5S2/c25-24-26-15(12-38-24)17(28-36-10-13-4-5-13)20(32)27-18-21(33)31-19(23(34)35)14(11-37-22(18)31)9-30-8-7-29-6-2-1-3-16(29)30/h1-3,6-8,12-13,18,22H,4-5,9-11H2,(H3-,25,26,27,32,34,35)/b28-17+/t18-,22-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]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 553.63 g/mol, XLogP of -0.50, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]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 88500613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).