(2S)-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-[(2S)-6-(1-butyl-2-methylpyrazol-2-ium-4-yl)-3,4-dihydro-2H-chromen-2-yl]acetic acid

C29H36N7O10S2+ — CID 172986489

About (2S)-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-[(2S)-6-(1-butyl-2-methylpyrazol-2-ium-4-yl)-3,4-dihydro-2H-chromen-2-yl]acetic acid

(2S)-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-[(2S)-6-(1-butyl-2-methylpyrazol-2-ium-4-yl)-3,4-dihydro-2H-chromen-2-yl]acetic acid (PubChem CID 172986489) has the molecular formula C29H36N7O10S2+ and a molecular weight of 706.78 g/mol. Its IUPAC name is (2S)-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-[(2S)-6-(1-butyl-2-methylpyrazol-2-ium-4-yl)-3,4-dihydro-2H-chromen-2-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-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-[(2S)-6-(1-butyl-2-methylpyrazol-2-ium-4-yl)-3,4-dihydro-2H-chromen-2-yl]acetic acid
• PubChem CID: 172986489
• Molecular Formula: C29H36N7O10S2+
• Molecular Weight: 706.78 g/mol
• Exact Mass: 706.20
• IUPAC Name: (2S)-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-[(2S)-6-(1-butyl-2-methylpyrazol-2-ium-4-yl)-3,4-dihydro-2H-chromen-2-yl]acetic acid
• SMILES: CCCCn1cc(-c2ccc3c(c2)CC[C@@H]([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)O3)c[n+]1C
• InChI: InChI=1S/C29H35N7O10S2/c1-5-6-11-35-14-18(13-34(35)4)16-7-9-20-17(12-16)8-10-21(44-20)23(27(39)40)45-33-22(19-15-47-28(30)31-19)25(37)32-24-26(38)36(29(24,2)3)46-48(41,42)43/h7,9,12-15,21,23-24H,5-6,8,10-11H2,1-4H3,(H4-,30,31,32,37,39,40,41,42,43)/p+1/b33-22-/t21-,23-,24+/m0/s1
• InChIKey: ZBUDQTZGQMSFHD-VXLNDMJUSA-O
• XLogP: 1.23
• TPSA: 228.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.78
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-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-[(2S)-6-(1-butyl-2-methylpyrazol-2-ium-4-yl)-3,4-dihydro-2H-chromen-2-yl]acetic acid?

The IUPAC name of (2S)-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-[(2S)-6-(1-butyl-2-methylpyrazol-2-ium-4-yl)-3,4-dihydro-2H-chromen-2-yl]acetic acid (CID 172986489) is (2S)-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-[(2S)-6-(1-butyl-2-methylpyrazol-2-ium-4-yl)-3,4-dihydro-2H-chromen-2-yl]acetic acid.

What is the SMILES notation for (2S)-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-[(2S)-6-(1-butyl-2-methylpyrazol-2-ium-4-yl)-3,4-dihydro-2H-chromen-2-yl]acetic acid?

The canonical SMILES for (2S)-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-[(2S)-6-(1-butyl-2-methylpyrazol-2-ium-4-yl)-3,4-dihydro-2H-chromen-2-yl]acetic acid is CCCCn1cc(-c2ccc3c(c2)CC[C@@H]([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)O3)c[n+]1C.

What is the InChIKey of (2S)-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-[(2S)-6-(1-butyl-2-methylpyrazol-2-ium-4-yl)-3,4-dihydro-2H-chromen-2-yl]acetic acid?

The InChIKey is ZBUDQTZGQMSFHD-VXLNDMJUSA-O. The full InChI is InChI=1S/C29H35N7O10S2/c1-5-6-11-35-14-18(13-34(35)4)16-7-9-20-17(12-16)8-10-21(44-20)23(27(39)40)45-33-22(19-15-47-28(30)31-19)25(37)32-24-26(38)36(29(24,2)3)46-48(41,42)43/h7,9,12-15,21,23-24H,5-6,8,10-11H2,1-4H3,(H4-,30,31,32,37,39,40,41,42,43)/p+1/b33-22-/t21-,23-,24+/m0/s1.

What are the key properties of (2S)-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-[(2S)-6-(1-butyl-2-methylpyrazol-2-ium-4-yl)-3,4-dihydro-2H-chromen-2-yl]acetic acid?

(2S)-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-[(2S)-6-(1-butyl-2-methylpyrazol-2-ium-4-yl)-3,4-dihydro-2H-chromen-2-yl]acetic acid has a molecular weight of 706.78 g/mol, XLogP of 1.23, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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-[(2S)-6-(1-butyl-2-methylpyrazol-2-ium-4-yl)-3,4-dihydro-2H-chromen-2-yl]acetic acid is sourced from PubChem (CID 172986489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).