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

C27H23N3O5S2 — CID 121042565

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

ethyl 2-[3-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 121042565) has the molecular formula C27H23N3O5S2 and a molecular weight of 533.63 g/mol. Its IUPAC name is ethyl 2-[3-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 121042565
• Molecular Formula: C27H23N3O5S2
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.11
• IUPAC Name: ethyl 2-[3-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
• SMILES: C#CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C27H23N3O5S2/c1-4-15-30-23-14-11-20(26(32)35-5-2)17-24(23)36-27(30)28-25(31)19-7-6-8-21(16-19)29-37(33,34)22-12-9-18(3)10-13-22/h1,6-14,16-17,29H,5,15H2,2-3H3/b28-27-
• InChIKey: ORNUUAVTXVMHHK-DQSJHHFOSA-N
• XLogP: 4.36
• TPSA: 106.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.36
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 ethyl 2-[3-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[3-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 121042565) is ethyl 2-[3-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for ethyl 2-[3-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is C#CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)sc2cc(C(=O)OCC)ccc21.

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

The InChIKey is ORNUUAVTXVMHHK-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H23N3O5S2/c1-4-15-30-23-14-11-20(26(32)35-5-2)17-24(23)36-27(30)28-25(31)19-7-6-8-21(16-19)29-37(33,34)22-12-9-18(3)10-13-22/h1,6-14,16-17,29H,5,15H2,2-3H3/b28-27-.

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

ethyl 2-[3-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 533.63 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 121042565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).