N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide

C19H14IN3O4S2 — CID 126543480

About N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide

N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide (PubChem CID 126543480) has the molecular formula C19H14IN3O4S2 and a molecular weight of 539.38 g/mol. Its IUPAC name is N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide.

Molecular Properties

• Compound Name: N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide
• PubChem CID: 126543480
• Molecular Formula: C19H14IN3O4S2
• Molecular Weight: 539.38 g/mol
• Exact Mass: 538.95
• IUPAC Name: N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide
• SMILES: O=C(I)Nc1nc(-c2cccc(NS(=O)(=O)c3ccc(C#CCO)cc3)c2)cs1
• InChI: InChI=1S/C19H14IN3O4S2/c20-18(25)22-19-21-17(12-28-19)14-4-1-5-15(11-14)23-29(26,27)16-8-6-13(7-9-16)3-2-10-24/h1,4-9,11-12,23-24H,10H2,(H,21,22,25)
• InChIKey: SJMXCGPAXWZBPZ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.38
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide?

The IUPAC name of N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide (CID 126543480) is N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide.

What is the SMILES notation for N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide?

The canonical SMILES for N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide is O=C(I)Nc1nc(-c2cccc(NS(=O)(=O)c3ccc(C#CCO)cc3)c2)cs1.

What is the InChIKey of N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide?

The InChIKey is SJMXCGPAXWZBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14IN3O4S2/c20-18(25)22-19-21-17(12-28-19)14-4-1-5-15(11-14)23-29(26,27)16-8-6-13(7-9-16)3-2-10-24/h1,4-9,11-12,23-24H,10H2,(H,21,22,25).

What are the key properties of N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide?

N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide has a molecular weight of 539.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide is sourced from PubChem (CID 126543480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).