2-(chloromethyl)-4-oxo-3-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]azetidine-1-sulfonate;pyridin-1-ium

C52H43ClN6O6S2 — CID 86743758

About 2-(chloromethyl)-4-oxo-3-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]azetidine-1-sulfonate;pyridin-1-ium

2-(chloromethyl)-4-oxo-3-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]azetidine-1-sulfonate;pyridin-1-ium (PubChem CID 86743758) has the molecular formula C52H43ClN6O6S2 and a molecular weight of 947.54 g/mol. Its IUPAC name is 2-(chloromethyl)-4-oxo-3-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]azetidine-1-sulfonate;pyridin-1-ium.

Molecular Properties

• Compound Name: 2-(chloromethyl)-4-oxo-3-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]azetidine-1-sulfonate;pyridin-1-ium
• PubChem CID: 86743758
• Molecular Formula: C52H43ClN6O6S2
• Molecular Weight: 947.54 g/mol
• Exact Mass: 946.24
• IUPAC Name: 2-(chloromethyl)-4-oxo-3-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]azetidine-1-sulfonate;pyridin-1-ium
• SMILES: O=C(NC1C(=O)N(S(=O)(=O)[O-])C1CCl)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.c1cc[nH+]cc1
• InChI: InChI=1S/C47H38ClN5O6S2.C5H5N/c48-31-40-42(44(55)53(40)61(56,57)58)50-43(54)41(52-59-47(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38)39-32-60-45(49-39)51-46(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35;1-2-4-6-5-3-1/h1-30,32,40,42H,31H2,(H,49,51)(H,50,54)(H,56,57,58);1-5H
• InChIKey: SERWKFVFOPLNQO-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 167.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.54
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-oxo-3-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]azetidine-1-sulfonate;pyridin-1-ium?

The IUPAC name of 2-(chloromethyl)-4-oxo-3-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]azetidine-1-sulfonate;pyridin-1-ium (CID 86743758) is 2-(chloromethyl)-4-oxo-3-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]azetidine-1-sulfonate;pyridin-1-ium.

What is the SMILES notation for 2-(chloromethyl)-4-oxo-3-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]azetidine-1-sulfonate;pyridin-1-ium?

The canonical SMILES for 2-(chloromethyl)-4-oxo-3-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]azetidine-1-sulfonate;pyridin-1-ium is O=C(NC1C(=O)N(S(=O)(=O)[O-])C1CCl)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.c1cc[nH+]cc1.

What is the InChIKey of 2-(chloromethyl)-4-oxo-3-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]azetidine-1-sulfonate;pyridin-1-ium?

The InChIKey is SERWKFVFOPLNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38ClN5O6S2.C5H5N/c48-31-40-42(44(55)53(40)61(56,57)58)50-43(54)41(52-59-47(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38)39-32-60-45(49-39)51-46(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35;1-2-4-6-5-3-1/h1-30,32,40,42H,31H2,(H,49,51)(H,50,54)(H,56,57,58);1-5H.

What are the key properties of 2-(chloromethyl)-4-oxo-3-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]azetidine-1-sulfonate;pyridin-1-ium?

2-(chloromethyl)-4-oxo-3-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]azetidine-1-sulfonate;pyridin-1-ium has a molecular weight of 947.54 g/mol, XLogP of 8.16, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(chloromethyl)-4-oxo-3-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]azetidine-1-sulfonate;pyridin-1-ium is sourced from PubChem (CID 86743758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).