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

C16H18N6O10S2 — CID 126732629

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

1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 126732629) has the molecular formula C16H18N6O10S2 and a molecular weight of 518.49 g/mol. Its IUPAC name is 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxycyclopropane-1-carboxylic acid
• PubChem CID: 126732629
• Molecular Formula: C16H18N6O10S2
• Molecular Weight: 518.49 g/mol
• Exact Mass: 518.05
• IUPAC Name: 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxycyclopropane-1-carboxylic acid
• SMILES: Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)NC2C(=O)N(S(=O)(=O)O)[C@@H]2CN2CCOC2=O)cs1
• InChI: InChI=1S/C16H18N6O10S2/c17-14-18-7(6-33-14)9(20-32-16(1-2-16)13(25)26)11(23)19-10-8(5-21-3-4-31-15(21)27)22(12(10)24)34(28,29)30/h6,8,10H,1-5H2,(H2,17,18)(H,19,23)(H,25,26)(H,28,29,30)/b20-9-/t8-,10?/m1/s1
• InChIKey: FWTGYTRQUBRVDW-GCXFXLBJSA-N
• XLogP: -1.99
• TPSA: 231.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-2-[[(4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxycyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxycyclopropane-1-carboxylic acid (CID 126732629) is 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxycyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxycyclopropane-1-carboxylic acid is Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)NC2C(=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-2-[[(4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxycyclopropane-1-carboxylic acid?

The InChIKey is FWTGYTRQUBRVDW-GCXFXLBJSA-N. The full InChI is InChI=1S/C16H18N6O10S2/c17-14-18-7(6-33-14)9(20-32-16(1-2-16)13(25)26)11(23)19-10-8(5-21-3-4-31-15(21)27)22(12(10)24)34(28,29)30/h6,8,10H,1-5H2,(H2,17,18)(H,19,23)(H,25,26)(H,28,29,30)/b20-9-/t8-,10?/m1/s1.

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

1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 518.49 g/mol, XLogP of -1.99, 9 rotatable bonds, 4 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-2-[[(4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 126732629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).