[(3S)-3-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[2-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C29H32ClFN6O10S2 — CID 172933637

About [(3S)-3-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[2-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[(3S)-3-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[2-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 172933637) has the molecular formula C29H32ClFN6O10S2 and a molecular weight of 743.19 g/mol. Its IUPAC name is [(3S)-3-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[2-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[2-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 172933637
• Molecular Formula: C29H32ClFN6O10S2
• Molecular Weight: 743.19 g/mol
• Exact Mass: 742.13
• IUPAC Name: [(3S)-3-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[2-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: C[n+]1cc(-c2ccc(OCC(O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3nc(N)sc3Cl)C(=O)O)cc2F)ccc1CCCN
• InChI: InChI=1S/C29H32ClFN6O10S2/c1-29(2)19(26(39)37(29)47-49(42,43)44)12-21(38)23(24-25(30)48-28(33)34-24)35-46-22(27(40)41)14-45-17-8-9-18(20(31)11-17)15-6-7-16(5-4-10-32)36(3)13-15/h6-9,11,13,19,22H,4-5,10,12,14,32H2,1-3H3,(H3-,33,34,40,41,42,43,44)/b35-23+/t19-,22?/m1/s1
• InChIKey: OXNVGOOUCNEZRK-KYNJSASKSA-N
• XLogP: 1.74
• TPSA: 240.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.19
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[2-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The IUPAC name of [(3S)-3-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[2-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 172933637) is [(3S)-3-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[2-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

What is the SMILES notation for [(3S)-3-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[2-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The canonical SMILES for [(3S)-3-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[2-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is C[n+]1cc(-c2ccc(OCC(O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3nc(N)sc3Cl)C(=O)O)cc2F)ccc1CCCN.

What is the InChIKey of [(3S)-3-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[2-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The InChIKey is OXNVGOOUCNEZRK-KYNJSASKSA-N. The full InChI is InChI=1S/C29H32ClFN6O10S2/c1-29(2)19(26(39)37(29)47-49(42,43)44)12-21(38)23(24-25(30)48-28(33)34-24)35-46-22(27(40)41)14-45-17-8-9-18(20(31)11-17)15-6-7-16(5-4-10-32)36(3)13-15/h6-9,11,13,19,22H,4-5,10,12,14,32H2,1-3H3,(H3-,33,34,40,41,42,43,44)/b35-23+/t19-,22?/m1/s1.

What are the key properties of [(3S)-3-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[2-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[(3S)-3-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[2-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate has a molecular weight of 743.19 g/mol, XLogP of 1.74, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[2-[4-[6-(3-aminopropyl)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is sourced from PubChem (CID 172933637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).