1-(cyclopropanecarbonyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H19N5O7S2 — CID 139604952

About 1-(cyclopropanecarbonyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-(cyclopropanecarbonyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139604952) has the molecular formula C18H19N5O7S2 and a molecular weight of 481.51 g/mol. Its IUPAC name is 1-(cyclopropanecarbonyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-(cyclopropanecarbonyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139604952
• Molecular Formula: C18H19N5O7S2
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.07
• IUPAC Name: 1-(cyclopropanecarbonyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(OC(=O)C1=CCS[C@@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N12)OC(=O)C1CC1
• InChI: InChI=1S/C18H19N5O7S2/c1-7(29-16(26)8-2-3-8)30-17(27)10-4-5-31-15-12(14(25)23(10)15)21-13(24)11(22-28)9-6-32-18(19)20-9/h4,6-8,12,15,28H,2-3,5H2,1H3,(H2,19,20)(H,21,24)/t7?,12?,15-/m1/s1
• InChIKey: ZXLXLYAABIHDAC-UUXVJNKCSA-N
• XLogP: 0.03
• TPSA: 173.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropanecarbonyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1-(cyclopropanecarbonyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139604952) is 1-(cyclopropanecarbonyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 1-(cyclopropanecarbonyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 1-(cyclopropanecarbonyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(OC(=O)C1=CCS[C@@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N12)OC(=O)C1CC1.

What is the InChIKey of 1-(cyclopropanecarbonyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZXLXLYAABIHDAC-UUXVJNKCSA-N. The full InChI is InChI=1S/C18H19N5O7S2/c1-7(29-16(26)8-2-3-8)30-17(27)10-4-5-31-15-12(14(25)23(10)15)21-13(24)11(22-28)9-6-32-18(19)20-9/h4,6-8,12,15,28H,2-3,5H2,1H3,(H2,19,20)(H,21,24)/t7?,12?,15-/m1/s1.

What are the key properties of 1-(cyclopropanecarbonyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

1-(cyclopropanecarbonyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropanecarbonyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139604952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).