ethyl 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate

C26H24N4O3S2 — CID 59161023

About ethyl 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate

ethyl 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate (PubChem CID 59161023) has the molecular formula C26H24N4O3S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is ethyl 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
• PubChem CID: 59161023
• Molecular Formula: C26H24N4O3S2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.13
• IUPAC Name: ethyl 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
• SMILES: [C-]#[N+]c1c(C)nc(SCc2csc(-c3ccc(C(=O)OCC)cc3)n2)c(C#N)c1C1CCCCO1
• InChI: InChI=1S/C26H24N4O3S2/c1-4-32-26(31)18-10-8-17(9-11-18)24-30-19(14-34-24)15-35-25-20(13-27)22(21-7-5-6-12-33-21)23(28-3)16(2)29-25/h8-11,14,21H,4-7,12,15H2,1-2H3
• InChIKey: LJVULZPHBALDLV-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 89.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?

The IUPAC name of ethyl 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate (CID 59161023) is ethyl 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?

The canonical SMILES for ethyl 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate is [C-]#[N+]c1c(C)nc(SCc2csc(-c3ccc(C(=O)OCC)cc3)n2)c(C#N)c1C1CCCCO1.

What is the InChIKey of ethyl 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?

The InChIKey is LJVULZPHBALDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S2/c1-4-32-26(31)18-10-8-17(9-11-18)24-30-19(14-34-24)15-35-25-20(13-27)22(21-7-5-6-12-33-21)23(28-3)16(2)29-25/h8-11,14,21H,4-7,12,15H2,1-2H3.

What are the key properties of ethyl 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate?

ethyl 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate has a molecular weight of 504.64 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[3-cyano-5-isocyano-6-methyl-4-(oxan-2-yl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 59161023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).