(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid

C26H33N6O7S2+ — CID 172932357

About (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid

(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 172932357) has the molecular formula C26H33N6O7S2+ and a molecular weight of 605.72 g/mol. Its IUPAC name is (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 172932357
• Molecular Formula: C26H33N6O7S2+
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.18
• IUPAC Name: (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid
• SMILES: CCCCn1cc(-c2ccc(OCCO/N=C(\C(=O)C[C@@H]3C(=O)N(S(=O)(=O)O)[C@H]3C)c3csc(N)n3)cc2)c[n+]1C
• InChI: InChI=1S/C26H32N6O7S2/c1-4-5-10-31-15-19(14-30(31)3)18-6-8-20(9-7-18)38-11-12-39-29-24(22-16-40-26(27)28-22)23(33)13-21-17(2)32(25(21)34)41(35,36)37/h6-9,14-17,21H,4-5,10-13H2,1-3H3,(H2-,27,28,35,36,37)/p+1/b29-24-/t17-,21-/m0/s1
• InChIKey: ZDYFPTSAIDDXQA-PYNQBCHFSA-O
• XLogP: 2.23
• TPSA: 170.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 172932357) is (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid is CCCCn1cc(-c2ccc(OCCO/N=C(\C(=O)C[C@@H]3C(=O)N(S(=O)(=O)O)[C@H]3C)c3csc(N)n3)cc2)c[n+]1C.

What is the InChIKey of (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The InChIKey is ZDYFPTSAIDDXQA-PYNQBCHFSA-O. The full InChI is InChI=1S/C26H32N6O7S2/c1-4-5-10-31-15-19(14-30(31)3)18-6-8-20(9-7-18)38-11-12-39-29-24(22-16-40-26(27)28-22)23(33)13-21-17(2)32(25(21)34)41(35,36)37/h6-9,14-17,21H,4-5,10-13H2,1-3H3,(H2-,27,28,35,36,37)/p+1/b29-24-/t17-,21-/m0/s1.

What are the key properties of (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid?

(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 605.72 g/mol, XLogP of 2.23, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 172932357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).