[(3S)-3-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C26H31ClN8O10S2 — CID 135383898

About [(3S)-3-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[(3S)-3-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 135383898) has the molecular formula C26H31ClN8O10S2 and a molecular weight of 715.17 g/mol. Its IUPAC name is [(3S)-3-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 135383898
• Molecular Formula: C26H31ClN8O10S2
• Molecular Weight: 715.17 g/mol
• Exact Mass: 714.13
• IUPAC Name: [(3S)-3-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: C[n+]1cc(-c2ccc(OCC(O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3nc(N)sc3Cl)C(=O)O)cc2)cn1CCCN
• InChI: InChI=1S/C26H31ClN8O10S2/c1-26(2)20(23(37)35(26)45-47(40,41)42)31-22(36)19(18-21(27)46-25(29)30-18)32-44-17(24(38)39)13-43-16-7-5-14(6-8-16)15-11-33(3)34(12-15)10-4-9-28/h5-8,11-12,17,20H,4,9-10,13,28H2,1-3H3,(H4-,29,30,31,36,38,39,40,41,42)/b32-19-/t17?,20-/m1/s1
• InChIKey: PASQXPFEZKZIRS-CKMUNNFNSA-N
• XLogP: -0.23
• TPSA: 257.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.17
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The IUPAC name of [(3S)-3-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 135383898) is [(3S)-3-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

What is the SMILES notation for [(3S)-3-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The canonical SMILES for [(3S)-3-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is C[n+]1cc(-c2ccc(OCC(O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3nc(N)sc3Cl)C(=O)O)cc2)cn1CCCN.

What is the InChIKey of [(3S)-3-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The InChIKey is PASQXPFEZKZIRS-CKMUNNFNSA-N. The full InChI is InChI=1S/C26H31ClN8O10S2/c1-26(2)20(23(37)35(26)45-47(40,41)42)31-22(36)19(18-21(27)46-25(29)30-18)32-44-17(24(38)39)13-43-16-7-5-14(6-8-16)15-11-33(3)34(12-15)10-4-9-28/h5-8,11-12,17,20H,4,9-10,13,28H2,1-3H3,(H4-,29,30,31,36,38,39,40,41,42)/b32-19-/t17?,20-/m1/s1.

What are the key properties of [(3S)-3-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[(3S)-3-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate has a molecular weight of 715.17 g/mol, XLogP of -0.23, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is sourced from PubChem (CID 135383898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).