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

C16H14Cl3N3O7S2 — CID 88630845

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

(6R)-3-(acetyloxymethyl)-8-oxo-7-[[4-(2,2,2-trichloroethoxycarbonyl)-1,3-thiazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88630845) has the molecular formula C16H14Cl3N3O7S2 and a molecular weight of 530.80 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-8-oxo-7-[[4-(2,2,2-trichloroethoxycarbonyl)-1,3-thiazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(acetyloxymethyl)-8-oxo-7-[[4-(2,2,2-trichloroethoxycarbonyl)-1,3-thiazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88630845
• Molecular Formula: C16H14Cl3N3O7S2
• Molecular Weight: 530.80 g/mol
• Exact Mass: 528.93
• IUPAC Name: (6R)-3-(acetyloxymethyl)-8-oxo-7-[[4-(2,2,2-trichloroethoxycarbonyl)-1,3-thiazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(Nc3nc(C(=O)OCC(Cl)(Cl)Cl)cs3)[C@H]2SC1
• InChI: InChI=1S/C16H14Cl3N3O7S2/c1-6(23)28-2-7-3-30-12-9(11(24)22(12)10(7)13(25)26)21-15-20-8(4-31-15)14(27)29-5-16(17,18)19/h4,9,12H,2-3,5H2,1H3,(H,20,21)(H,25,26)/t9?,12-/m1/s1
• InChIKey: GGSFCNPZNZMYPC-FFFFSGIJSA-N
• XLogP: 2.27
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.80
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-8-oxo-7-[[4-(2,2,2-trichloroethoxycarbonyl)-1,3-thiazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-(acetyloxymethyl)-8-oxo-7-[[4-(2,2,2-trichloroethoxycarbonyl)-1,3-thiazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88630845) is (6R)-3-(acetyloxymethyl)-8-oxo-7-[[4-(2,2,2-trichloroethoxycarbonyl)-1,3-thiazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-3-(acetyloxymethyl)-8-oxo-7-[[4-(2,2,2-trichloroethoxycarbonyl)-1,3-thiazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(Nc3nc(C(=O)OCC(Cl)(Cl)Cl)cs3)[C@H]2SC1.

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

The InChIKey is GGSFCNPZNZMYPC-FFFFSGIJSA-N. The full InChI is InChI=1S/C16H14Cl3N3O7S2/c1-6(23)28-2-7-3-30-12-9(11(24)22(12)10(7)13(25)26)21-15-20-8(4-31-15)14(27)29-5-16(17,18)19/h4,9,12H,2-3,5H2,1H3,(H,20,21)(H,25,26)/t9?,12-/m1/s1.

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

(6R)-3-(acetyloxymethyl)-8-oxo-7-[[4-(2,2,2-trichloroethoxycarbonyl)-1,3-thiazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 530.80 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(acetyloxymethyl)-8-oxo-7-[[4-(2,2,2-trichloroethoxycarbonyl)-1,3-thiazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88630845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).