methyl 2-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C19H15N5O5S2 — CID 6418150

About methyl 2-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6418150) has the molecular formula C19H15N5O5S2 and a molecular weight of 457.49 g/mol. Its IUPAC name is methyl 2-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6418150
• Molecular Formula: C19H15N5O5S2
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.05
• IUPAC Name: methyl 2-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)nc1C
• InChI: InChI=1S/C19H15N5O5S2/c1-10-16(17(26)27-2)31-18(20-10)21-13(25)9-30-19-22-14(11-5-3-7-28-11)15(23-24-19)12-6-4-8-29-12/h3-8H,9H2,1-2H3,(H,20,21,25)
• InChIKey: FALXTAMOWROVMA-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 133.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_6_furan(4)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 6418150) is methyl 2-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)nc1C.

What is the InChIKey of methyl 2-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is FALXTAMOWROVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O5S2/c1-10-16(17(26)27-2)31-18(20-10)21-13(25)9-30-19-22-14(11-5-3-7-28-11)15(23-24-19)12-6-4-8-29-12/h3-8H,9H2,1-2H3,(H,20,21,25).

What are the key properties of methyl 2-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6418150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).