1-methyl-N-[2-sulfanylidene-2-[[4-[3-(2,2,6,6-tetramethyloxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide

C26H32N4O2S2 — CID 155037054

About 1-methyl-N-[2-sulfanylidene-2-[[4-[3-(2,2,6,6-tetramethyloxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide

1-methyl-N-[2-sulfanylidene-2-[[4-[3-(2,2,6,6-tetramethyloxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide (PubChem CID 155037054) has the molecular formula C26H32N4O2S2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 1-methyl-N-[2-sulfanylidene-2-[[4-[3-(2,2,6,6-tetramethyloxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[2-sulfanylidene-2-[[4-[3-(2,2,6,6-tetramethyloxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
• PubChem CID: 155037054
• Molecular Formula: C26H32N4O2S2
• Molecular Weight: 496.70 g/mol
• Exact Mass: 496.20
• IUPAC Name: 1-methyl-N-[2-sulfanylidene-2-[[4-[3-(2,2,6,6-tetramethyloxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
• SMILES: Cn1ccc(C(=O)NCC(=S)Nc2nc(-c3cccc(C4CC(C)(C)OC(C)(C)C4)c3)cs2)c1
• InChI: InChI=1S/C26H32N4O2S2/c1-25(2)12-20(13-26(3,4)32-25)17-7-6-8-18(11-17)21-16-34-24(28-21)29-22(33)14-27-23(31)19-9-10-30(5)15-19/h6-11,15-16,20H,12-14H2,1-5H3,(H,27,31)(H,28,29,33)
• InChIKey: YJVIIVOQMRJDJU-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-sulfanylidene-2-[[4-[3-(2,2,6,6-tetramethyloxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?

The IUPAC name of 1-methyl-N-[2-sulfanylidene-2-[[4-[3-(2,2,6,6-tetramethyloxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide (CID 155037054) is 1-methyl-N-[2-sulfanylidene-2-[[4-[3-(2,2,6,6-tetramethyloxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide.

What is the SMILES notation for 1-methyl-N-[2-sulfanylidene-2-[[4-[3-(2,2,6,6-tetramethyloxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?

The canonical SMILES for 1-methyl-N-[2-sulfanylidene-2-[[4-[3-(2,2,6,6-tetramethyloxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide is Cn1ccc(C(=O)NCC(=S)Nc2nc(-c3cccc(C4CC(C)(C)OC(C)(C)C4)c3)cs2)c1.

What is the InChIKey of 1-methyl-N-[2-sulfanylidene-2-[[4-[3-(2,2,6,6-tetramethyloxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?

The InChIKey is YJVIIVOQMRJDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S2/c1-25(2)12-20(13-26(3,4)32-25)17-7-6-8-18(11-17)21-16-34-24(28-21)29-22(33)14-27-23(31)19-9-10-30(5)15-19/h6-11,15-16,20H,12-14H2,1-5H3,(H,27,31)(H,28,29,33).

What are the key properties of 1-methyl-N-[2-sulfanylidene-2-[[4-[3-(2,2,6,6-tetramethyloxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?

1-methyl-N-[2-sulfanylidene-2-[[4-[3-(2,2,6,6-tetramethyloxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide has a molecular weight of 496.70 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[2-sulfanylidene-2-[[4-[3-(2,2,6,6-tetramethyloxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 155037054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).