4-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid

C27H24N6O15S — CID 172929306

About 4-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid

4-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid (PubChem CID 172929306) has the molecular formula C27H24N6O15S and a molecular weight of 704.58 g/mol. Its IUPAC name is 4-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid
• PubChem CID: 172929306
• Molecular Formula: C27H24N6O15S
• Molecular Weight: 704.58 g/mol
• Exact Mass: 704.10
• IUPAC Name: 4-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid
• SMILES: Nc1nc(/C(=N/OC2(C(=O)O)CCOCC2)C(=O)C[C@H]2CON(C3(C(=O)O)CC(N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)ns1
• InChI: InChI=1S/C27H24N6O15S/c28-25-29-18(31-49-25)17(30-48-26(23(41)42)1-3-45-4-2-26)16(36)5-10-9-46-33(19(10)37)27(24(43)44)8-13(22(40)47-27)32-20(38)11-6-14(34)15(35)7-12(11)21(32)39/h6-7,10,13,34-35H,1-5,8-9H2,(H,41,42)(H,43,44)(H2,28,29,31)/b30-17+/t10-,13?,27?/m0/s1
• InChIKey: LBLKFBYTZJGCBJ-MIBCYGCZSA-N
• XLogP: -1.37
• TPSA: 307.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.58
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 4-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid?

The IUPAC name of 4-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid (CID 172929306) is 4-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid.

What is the SMILES notation for 4-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid?

The canonical SMILES for 4-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid is Nc1nc(/C(=N/OC2(C(=O)O)CCOCC2)C(=O)C[C@H]2CON(C3(C(=O)O)CC(N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)ns1.

What is the InChIKey of 4-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid?

The InChIKey is LBLKFBYTZJGCBJ-MIBCYGCZSA-N. The full InChI is InChI=1S/C27H24N6O15S/c28-25-29-18(31-49-25)17(30-48-26(23(41)42)1-3-45-4-2-26)16(36)5-10-9-46-33(19(10)37)27(24(43)44)8-13(22(40)47-27)32-20(38)11-6-14(34)15(35)7-12(11)21(32)39/h6-7,10,13,34-35H,1-5,8-9H2,(H,41,42)(H,43,44)(H2,28,29,31)/b30-17+/t10-,13?,27?/m0/s1.

What are the key properties of 4-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid?

4-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid has a molecular weight of 704.58 g/mol, XLogP of -1.37, 10 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(4S)-2-[2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid is sourced from PubChem (CID 172929306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).