3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid

C28H26N6O16S2 — CID 165386274

About 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid

3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 165386274) has the molecular formula C28H26N6O16S2 and a molecular weight of 766.68 g/mol. Its IUPAC name is 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
• PubChem CID: 165386274
• Molecular Formula: C28H26N6O16S2
• Molecular Weight: 766.68 g/mol
• Exact Mass: 766.08
• IUPAC Name: 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
• SMILES: Nc1nc(/C(=N/OC2(C(=O)O)CC3CCC(C2)O3)C(=O)N[C@H]2CON(C3(C(=O)O)CC(N4C(=O)c5cc(O)c(O)cc5S4(=O)=O)C(=O)O3)C2=O)cs1
• InChI: InChI=1S/C28H26N6O16S2/c29-26-31-14(9-51-26)19(32-50-27(24(41)42)5-10-1-2-11(6-27)48-10)20(37)30-13-8-47-34(22(13)39)28(25(43)44)7-15(23(40)49-28)33-21(38)12-3-16(35)17(36)4-18(12)52(33,45)46/h3-4,9-11,13,15,35-36H,1-2,5-8H2,(H2,29,31)(H,30,37)(H,41,42)(H,43,44)/b32-19-/t10?,11?,13-,15?,27?,28?/m0/s1
• InChIKey: LJOORQIIIJQJRI-PGKCTJGYSA-N
• XLogP: -1.78
• TPSA: 324.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.68
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid?

The IUPAC name of 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid (CID 165386274) is 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid.

What is the SMILES notation for 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid?

The canonical SMILES for 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid is Nc1nc(/C(=N/OC2(C(=O)O)CC3CCC(C2)O3)C(=O)N[C@H]2CON(C3(C(=O)O)CC(N4C(=O)c5cc(O)c(O)cc5S4(=O)=O)C(=O)O3)C2=O)cs1.

What is the InChIKey of 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid?

The InChIKey is LJOORQIIIJQJRI-PGKCTJGYSA-N. The full InChI is InChI=1S/C28H26N6O16S2/c29-26-31-14(9-51-26)19(32-50-27(24(41)42)5-10-1-2-11(6-27)48-10)20(37)30-13-8-47-34(22(13)39)28(25(43)44)7-15(23(40)49-28)33-21(38)12-3-16(35)17(36)4-18(12)52(33,45)46/h3-4,9-11,13,15,35-36H,1-2,5-8H2,(H2,29,31)(H,30,37)(H,41,42)(H,43,44)/b32-19-/t10?,11?,13-,15?,27?,28?/m0/s1.

What are the key properties of 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid?

3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 766.68 g/mol, XLogP of -1.78, 9 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]amino]-2-oxoethylidene]amino]oxy-8-oxabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 165386274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).