(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine

C23H32N6O7S2 — CID 87541106

About (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine

(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine (PubChem CID 87541106) has the molecular formula C23H32N6O7S2 and a molecular weight of 568.68 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine
• PubChem CID: 87541106
• Molecular Formula: C23H32N6O7S2
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.18
• IUPAC Name: (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine
• SMILES: C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(=O)OC)c3csc(N)n3)[C@H]2SC1.CCN(CC)CC
• InChI: InChI=1S/C17H17N5O7S2.C6H15N/c1-3-7-5-30-15-11(14(25)22(15)12(7)16(26)27)20-13(24)10(8-6-31-17(18)19-8)21-29-4-9(23)28-2;1-4-7(5-2)6-3/h3,6,11,15H,1,4-5H2,2H3,(H2,18,19)(H,20,24)(H,26,27);4-6H2,1-3H3/b21-10+;/t11?,15-;/m1./s1
• InChIKey: RVTMCRUXTUQSIN-FGCBDGBOSA-N
• XLogP: 0.89
• TPSA: 176.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	0.89
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'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine?

The IUPAC name of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine (CID 87541106) is (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine.

What is the SMILES notation for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine?

The canonical SMILES for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine is C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(=O)OC)c3csc(N)n3)[C@H]2SC1.CCN(CC)CC.

What is the InChIKey of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine?

The InChIKey is RVTMCRUXTUQSIN-FGCBDGBOSA-N. The full InChI is InChI=1S/C17H17N5O7S2.C6H15N/c1-3-7-5-30-15-11(14(25)22(15)12(7)16(26)27)20-13(24)10(8-6-31-17(18)19-8)21-29-4-9(23)28-2;1-4-7(5-2)6-3/h3,6,11,15H,1,4-5H2,2H3,(H2,18,19)(H,20,24)(H,26,27);4-6H2,1-3H3/b21-10+;/t11?,15-;/m1./s1.

What are the key properties of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine?

(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine has a molecular weight of 568.68 g/mol, XLogP of 0.89, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine is sourced from PubChem (CID 87541106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).