(7S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H19N5O8S2 — CID 88755620

About (7S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88755620) has the molecular formula C17H19N5O8S2 and a molecular weight of 485.50 g/mol. Its IUPAC name is (7S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88755620
• Molecular Formula: C17H19N5O8S2
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.07
• IUPAC Name: (7S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12OC)c1csc(N)n1
• InChI: InChI=1S/C17H19N5O8S2/c1-7(23)30-4-8-5-32-17(28-2)12(14(25)22(17)11(8)15(26)27)20-13(24)10(21-29-3)9-6-31-16(18)19-9/h6,12H,4-5H2,1-3H3,(H2,18,19)(H,20,24)(H,26,27)/t12-,17?/m0/s1
• InChIKey: COLAOBMJAYEEDE-WHUIICBVSA-N
• XLogP: -0.65
• TPSA: 182.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	-0.65
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 (7S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88755620) is (7S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12OC)c1csc(N)n1.

What is the InChIKey of (7S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is COLAOBMJAYEEDE-WHUIICBVSA-N. The full InChI is InChI=1S/C17H19N5O8S2/c1-7(23)30-4-8-5-32-17(28-2)12(14(25)22(17)11(8)15(26)27)20-13(24)10(21-29-3)9-6-31-16(18)19-9/h6,12H,4-5H2,1-3H3,(H2,18,19)(H,20,24)(H,26,27)/t12-,17?/m0/s1.

What are the key properties of (7S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 485.50 g/mol, XLogP of -0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88755620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).