1-methoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C18H23N5O9S2 — CID 173421099

About 1-methoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

1-methoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173421099) has the molecular formula C18H23N5O9S2 and a molecular weight of 517.54 g/mol. Its IUPAC name is 1-methoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: 1-methoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173421099
• Molecular Formula: C18H23N5O9S2
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.09
• IUPAC Name: 1-methoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: COCC1(C(=O)OC(C)OC(=O)OC)CS[C@@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C18H23N5O9S2/c1-8(32-17(27)30-3)31-15(26)18(6-29-2)5-23-13(25)11(14(23)34-7-18)21-12(24)10(22-28)9-4-33-16(19)20-9/h4,8,11,14,28H,5-7H2,1-3H3,(H2,19,20)(H,21,24)/t8?,11?,14-,18?/m1/s1
• InChIKey: GVSQNOLOTKAKPS-XTRMVZGCSA-N
• XLogP: -0.39
• TPSA: 191.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-methoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of 1-methoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173421099) is 1-methoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

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

The canonical SMILES for 1-methoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is COCC1(C(=O)OC(C)OC(=O)OC)CS[C@@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N2C1.

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

The InChIKey is GVSQNOLOTKAKPS-XTRMVZGCSA-N. The full InChI is InChI=1S/C18H23N5O9S2/c1-8(32-17(27)30-3)31-15(26)18(6-29-2)5-23-13(25)11(14(23)34-7-18)21-12(24)10(22-28)9-4-33-16(19)20-9/h4,8,11,14,28H,5-7H2,1-3H3,(H2,19,20)(H,21,24)/t8?,11?,14-,18?/m1/s1.

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

1-methoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 517.54 g/mol, XLogP of -0.39, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173421099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).