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

C18H21N5O8S2 — CID 88723216

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

propanoyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88723216) has the molecular formula C18H21N5O8S2 and a molecular weight of 499.53 g/mol. Its IUPAC name is propanoyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: propanoyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88723216
• Molecular Formula: C18H21N5O8S2
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.08
• IUPAC Name: propanoyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCC(=O)OCOC(=O)C1=C(COC)CS[C@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C18H21N5O8S2/c1-3-10(24)30-7-31-17(27)13-8(4-29-2)5-32-16-12(15(26)23(13)16)21-14(25)11(22-28)9-6-33-18(19)20-9/h6,12,16,28H,3-5,7H2,1-2H3,(H2,19,20)(H,21,25)/t12?,16-/m0/s1
• InChIKey: LWUJLPWHZPIIJK-INSVYWFGSA-N
• XLogP: -0.34
• TPSA: 182.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 propanoyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of propanoyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88723216) is propanoyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for propanoyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCC(=O)OCOC(=O)C1=C(COC)CS[C@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N12.

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

The InChIKey is LWUJLPWHZPIIJK-INSVYWFGSA-N. The full InChI is InChI=1S/C18H21N5O8S2/c1-3-10(24)30-7-31-17(27)13-8(4-29-2)5-32-16-12(15(26)23(13)16)21-14(25)11(22-28)9-6-33-18(19)20-9/h6,12,16,28H,3-5,7H2,1-2H3,(H2,19,20)(H,21,25)/t12?,16-/m0/s1.

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

propanoyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 499.53 g/mol, XLogP of -0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propanoyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88723216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).