(6R)-3-(hydroxymethyl)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H14F3N5O7S2 — CID 131711624

About (6R)-3-(hydroxymethyl)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(hydroxymethyl)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131711624) has the molecular formula C16H14F3N5O7S2 and a molecular weight of 509.44 g/mol. Its IUPAC name is (6R)-3-(hydroxymethyl)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(hydroxymethyl)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131711624
• Molecular Formula: C16H14F3N5O7S2
• Molecular Weight: 509.44 g/mol
• Exact Mass: 509.03
• IUPAC Name: (6R)-3-(hydroxymethyl)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)c1csc(NC(=O)C(F)(F)F)n1
• InChI: InChI=1S/C16H14F3N5O7S2/c1-31-23-7(6-4-33-15(20-6)22-14(30)16(17,18)19)10(26)21-8-11(27)24-9(13(28)29)5(2-25)3-32-12(8)24/h4,8,12,25H,2-3H2,1H3,(H,21,26)(H,28,29)(H,20,22,30)/t8?,12-/m1/s1
• InChIKey: NWJSHDLORUZMLL-LESKNEHBSA-N
• XLogP: -0.27
• TPSA: 170.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 (6R)-3-(hydroxymethyl)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-(hydroxymethyl)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131711624) is (6R)-3-(hydroxymethyl)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-(hydroxymethyl)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-(hydroxymethyl)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)c1csc(NC(=O)C(F)(F)F)n1.

What is the InChIKey of (6R)-3-(hydroxymethyl)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NWJSHDLORUZMLL-LESKNEHBSA-N. The full InChI is InChI=1S/C16H14F3N5O7S2/c1-31-23-7(6-4-33-15(20-6)22-14(30)16(17,18)19)10(26)21-8-11(27)24-9(13(28)29)5(2-25)3-32-12(8)24/h4,8,12,25H,2-3H2,1H3,(H,21,26)(H,28,29)(H,20,22,30)/t8?,12-/m1/s1.

What are the key properties of (6R)-3-(hydroxymethyl)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-(hydroxymethyl)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 509.44 g/mol, XLogP of -0.27, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(hydroxymethyl)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131711624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).