(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(6-carbamoyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H20N8O6S2 — CID 46829584

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(6-carbamoyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(6-carbamoyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 46829584) has the molecular formula C20H20N8O6S2 and a molecular weight of 532.56 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(6-carbamoyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(6-carbamoyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 46829584
• Molecular Formula: C20H20N8O6S2
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.09
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(6-carbamoyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NC(=O)C1CC2=CN=C[N+]2(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\O)c4csc(N)n4)[C@H]3SC2)C1
• InChI: InChI=1S/C20H20N8O6S2/c21-15(29)8-1-10-2-23-7-28(10,3-8)4-9-5-35-18-13(17(31)27(18)14(9)19(32)33)25-16(30)12(26-34)11-6-36-20(22)24-11/h2,6-8,13,18H,1,3-5H2,(H6-,21,22,24,25,29,30,32,33,34)/t8?,13-,18-,28?/m1/s1
• InChIKey: GPDZPWCQHMXVDZ-CXGQDTBGSA-N
• XLogP: -2.49
• TPSA: 216.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(6-carbamoyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(6-carbamoyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 46829584) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(6-carbamoyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(6-carbamoyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(6-carbamoyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC(=O)C1CC2=CN=C[N+]2(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\O)c4csc(N)n4)[C@H]3SC2)C1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(6-carbamoyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GPDZPWCQHMXVDZ-CXGQDTBGSA-N. The full InChI is InChI=1S/C20H20N8O6S2/c21-15(29)8-1-10-2-23-7-28(10,3-8)4-9-5-35-18-13(17(31)27(18)14(9)19(32)33)25-16(30)12(26-34)11-6-36-20(22)24-11/h2,6-8,13,18H,1,3-5H2,(H6-,21,22,24,25,29,30,32,33,34)/t8?,13-,18-,28?/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(6-carbamoyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(6-carbamoyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 532.56 g/mol, XLogP of -2.49, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(6-carbamoyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 46829584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).