4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid

C23H27N7O13S2 — CID 172935714

About 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid

4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid (PubChem CID 172935714) has the molecular formula C23H27N7O13S2 and a molecular weight of 673.64 g/mol. Its IUPAC name is 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid
• PubChem CID: 172935714
• Molecular Formula: C23H27N7O13S2
• Molecular Weight: 673.64 g/mol
• Exact Mass: 673.11
• IUPAC Name: 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid
• SMILES: Nc1nc(/C(=N/OC2(C(=O)O)CCOCC2)C(=O)C[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1
• InChI: InChI=1S/C23H27N7O13S2/c24-21-27-13(10-44-21)18(28-43-23(20(35)36)1-3-42-4-2-23)16(32)6-12-14(30(19(12)34)45(39,40)41)8-26-22(37)25-7-11-5-15(31)17(33)9-29(11)38/h5,9-10,12,14,33,38H,1-4,6-8H2,(H2,24,27)(H,35,36)(H2,25,26,37)(H,39,40,41)/b28-18-/t12-,14+/m0/s1
• InChIKey: FUCNRYDYHOVAON-OPVJTMIQSA-N
• XLogP: -1.73
• TPSA: 302.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.64
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid?

The IUPAC name of 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid (CID 172935714) is 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid.

What is the SMILES notation for 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid?

The canonical SMILES for 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid is Nc1nc(/C(=N/OC2(C(=O)O)CCOCC2)C(=O)C[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1.

What is the InChIKey of 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid?

The InChIKey is FUCNRYDYHOVAON-OPVJTMIQSA-N. The full InChI is InChI=1S/C23H27N7O13S2/c24-21-27-13(10-44-21)18(28-43-23(20(35)36)1-3-42-4-2-23)16(32)6-12-14(30(19(12)34)45(39,40)41)8-26-22(37)25-7-11-5-15(31)17(33)9-29(11)38/h5,9-10,12,14,33,38H,1-4,6-8H2,(H2,24,27)(H,35,36)(H2,25,26,37)(H,39,40,41)/b28-18-/t12-,14+/m0/s1.

What are the key properties of 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid?

4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid has a molecular weight of 673.64 g/mol, XLogP of -1.73, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid is sourced from PubChem (CID 172935714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).