2-(diethylamino)ethyl 7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

C24H33ClN6O8S2 — CID 74411652

About 2-(diethylamino)ethyl 7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

2-(diethylamino)ethyl 7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (PubChem CID 74411652) has the molecular formula C24H33ClN6O8S2 and a molecular weight of 633.15 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl 7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• PubChem CID: 74411652
• Molecular Formula: C24H33ClN6O8S2
• Molecular Weight: 633.15 g/mol
• Exact Mass: 632.15
• IUPAC Name: 2-(diethylamino)ethyl 7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• SMILES: CCN(CC)CCOC(=O)C1=C(COC(C)=O)CSC2C(NC(=O)C(=NOC)c3csc(NC(C)=O)n3)C(=O)N12.Cl
• InChI: InChI=1S/C24H32N6O8S2.ClH/c1-6-29(7-2)8-9-37-23(35)19-15(10-38-14(4)32)11-39-22-18(21(34)30(19)22)27-20(33)17(28-36-5)16-12-40-24(26-16)25-13(3)31;/h12,18,22H,6-11H2,1-5H3,(H,27,33)(H,25,26,31);1H
• InChIKey: YEFSAXSWRIDVQG-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 168.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.15
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 2-(diethylamino)ethyl 7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The IUPAC name of 2-(diethylamino)ethyl 7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (CID 74411652) is 2-(diethylamino)ethyl 7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

What is the SMILES notation for 2-(diethylamino)ethyl 7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The canonical SMILES for 2-(diethylamino)ethyl 7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is CCN(CC)CCOC(=O)C1=C(COC(C)=O)CSC2C(NC(=O)C(=NOC)c3csc(NC(C)=O)n3)C(=O)N12.Cl.

What is the InChIKey of 2-(diethylamino)ethyl 7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The InChIKey is YEFSAXSWRIDVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O8S2.ClH/c1-6-29(7-2)8-9-37-23(35)19-15(10-38-14(4)32)11-39-22-18(21(34)30(19)22)27-20(33)17(28-36-5)16-12-40-24(26-16)25-13(3)31;/h12,18,22H,6-11H2,1-5H3,(H,27,33)(H,25,26,31);1H.

What are the key properties of 2-(diethylamino)ethyl 7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

2-(diethylamino)ethyl 7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride has a molecular weight of 633.15 g/mol, XLogP of 0.98, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl 7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is sourced from PubChem (CID 74411652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).