methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

C26H21N3O5S2 — CID 121044187

About methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 121044187) has the molecular formula C26H21N3O5S2 and a molecular weight of 519.60 g/mol. Its IUPAC name is methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 121044187
• Molecular Formula: C26H21N3O5S2
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.09
• IUPAC Name: methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C26H21N3O5S2/c1-4-15-29-22-14-9-19(25(31)34-3)16-23(22)35-26(29)27-24(30)18-7-10-20(11-8-18)28-36(32,33)21-12-5-17(2)6-13-21/h1,5-14,16,28H,15H2,2-3H3/b27-26-
• InChIKey: HUCXJMBAZHRLDN-RQZHXJHFSA-N
• XLogP: 3.97
• TPSA: 106.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 121044187) is methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is C#CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)sc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?

The InChIKey is HUCXJMBAZHRLDN-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H21N3O5S2/c1-4-15-29-22-14-9-19(25(31)34-3)16-23(22)35-26(29)27-24(30)18-7-10-20(11-8-18)28-36(32,33)21-12-5-17(2)6-13-21/h1,5-14,16,28H,15H2,2-3H3/b27-26-.

What are the key properties of methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?

methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 519.60 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 121044187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).