1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid

C17H19N5O10S2 — CID 172966891

About 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid

1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 172966891) has the molecular formula C17H19N5O10S2 and a molecular weight of 517.50 g/mol. Its IUPAC name is 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid
• PubChem CID: 172966891
• Molecular Formula: C17H19N5O10S2
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.06
• IUPAC Name: 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid
• SMILES: Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)C[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CN2CCOC2=O)cs1
• InChI: InChI=1S/C17H19N5O10S2/c18-15-19-9(7-33-15)12(20-32-17(1-2-17)14(25)26)11(23)5-8-10(6-21-3-4-31-16(21)27)22(13(8)24)34(28,29)30/h7-8,10H,1-6H2,(H2,18,19)(H,25,26)(H,28,29,30)/b20-12-/t8-,10+/m0/s1
• InChIKey: WMARXVXPWGDGBG-ZJMAXRJFSA-N
• XLogP: -0.90
• TPSA: 219.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid (CID 172966891) is 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid is Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)C[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CN2CCOC2=O)cs1.

What is the InChIKey of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid?

The InChIKey is WMARXVXPWGDGBG-ZJMAXRJFSA-N. The full InChI is InChI=1S/C17H19N5O10S2/c18-15-19-9(7-33-15)12(20-32-17(1-2-17)14(25)26)11(23)5-8-10(6-21-3-4-31-16(21)27)22(13(8)24)34(28,29)30/h7-8,10H,1-6H2,(H2,18,19)(H,25,26)(H,28,29,30)/b20-12-/t8-,10+/m0/s1.

What are the key properties of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid?

1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 517.50 g/mol, XLogP of -0.90, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 172966891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).