2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid

C25H29N7O10S2 — CID 172918375

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid (PubChem CID 172918375) has the molecular formula C25H29N7O10S2 and a molecular weight of 651.68 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid
• PubChem CID: 172918375
• Molecular Formula: C25H29N7O10S2
• Molecular Weight: 651.68 g/mol
• Exact Mass: 651.14
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid
• SMILES: CC1(C)[C@H](CC(=O)/C(=N\OC(COc2ccc3nc(CC4CNC4)cn3c2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C25H29N7O10S2/c1-25(2)16(22(34)32(25)42-44(37,38)39)6-18(33)21(17-12-43-24(26)29-17)30-41-19(23(35)36)11-40-15-3-4-20-28-14(9-31(20)10-15)5-13-7-27-8-13/h3-4,9-10,12-13,16,19,27H,5-8,11H2,1-2H3,(H2,26,29)(H,35,36)(H,37,38,39)/b30-21-/t16-,19?/m1/s1
• InChIKey: UVCBAKMAWDGIOD-XBWBVRJSSA-N
• XLogP: 0.32
• TPSA: 237.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.68
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid (CID 172918375) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid is CC1(C)[C@H](CC(=O)/C(=N\OC(COc2ccc3nc(CC4CNC4)cn3c2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid?

The InChIKey is UVCBAKMAWDGIOD-XBWBVRJSSA-N. The full InChI is InChI=1S/C25H29N7O10S2/c1-25(2)16(22(34)32(25)42-44(37,38)39)6-18(33)21(17-12-43-24(26)29-17)30-41-19(23(35)36)11-40-15-3-4-20-28-14(9-31(20)10-15)5-13-7-27-8-13/h3-4,9-10,12-13,16,19,27H,5-8,11H2,1-2H3,(H2,26,29)(H,35,36)(H,37,38,39)/b30-21-/t16-,19?/m1/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid has a molecular weight of 651.68 g/mol, XLogP of 0.32, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]oxypropanoic acid is sourced from PubChem (CID 172918375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).