2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydro-2H-chromen-2-yl)propanoic acid

C22H25N5O10S2 — CID 175973179

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydro-2H-chromen-2-yl)propanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydro-2H-chromen-2-yl)propanoic acid (PubChem CID 175973179) has the molecular formula C22H25N5O10S2 and a molecular weight of 583.60 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydro-2H-chromen-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydro-2H-chromen-2-yl)propanoic acid
• PubChem CID: 175973179
• Molecular Formula: C22H25N5O10S2
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.10
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydro-2H-chromen-2-yl)propanoic acid
• SMILES: CC(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)(C(=O)O)C1CCc2ccccc2O1
• InChI: InChI=1S/C22H25N5O10S2/c1-21(2)16(18(29)27(21)37-39(32,33)34)25-17(28)15(12-10-38-20(23)24-12)26-36-22(3,19(30)31)14-9-8-11-6-4-5-7-13(11)35-14/h4-7,10,14,16H,8-9H2,1-3H3,(H2,23,24)(H,25,28)(H,30,31)(H,32,33,34)/b26-15-/t14?,16-,22?/m1/s1
• InChIKey: VHUBABIFXSSBTP-WAXMKDNCSA-N
• XLogP: 0.52
• TPSA: 220.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	0.52
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 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydro-2H-chromen-2-yl)propanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydro-2H-chromen-2-yl)propanoic acid (CID 175973179) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydro-2H-chromen-2-yl)propanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydro-2H-chromen-2-yl)propanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydro-2H-chromen-2-yl)propanoic acid is CC(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)(C(=O)O)C1CCc2ccccc2O1.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydro-2H-chromen-2-yl)propanoic acid?

The InChIKey is VHUBABIFXSSBTP-WAXMKDNCSA-N. The full InChI is InChI=1S/C22H25N5O10S2/c1-21(2)16(18(29)27(21)37-39(32,33)34)25-17(28)15(12-10-38-20(23)24-12)26-36-22(3,19(30)31)14-9-8-11-6-4-5-7-13(11)35-14/h4-7,10,14,16H,8-9H2,1-3H3,(H2,23,24)(H,25,28)(H,30,31)(H,32,33,34)/b26-15-/t14?,16-,22?/m1/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydro-2H-chromen-2-yl)propanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydro-2H-chromen-2-yl)propanoic acid has a molecular weight of 583.60 g/mol, XLogP of 0.52, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydro-2H-chromen-2-yl)propanoic acid is sourced from PubChem (CID 175973179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).