prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate

C24H25N5O3S2 — CID 46304298

About prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate

prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate (PubChem CID 46304298) has the molecular formula C24H25N5O3S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate
• PubChem CID: 46304298
• Molecular Formula: C24H25N5O3S2
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.14
• IUPAC Name: prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(NC(=O)C(C)Sc2nnc3cc(C)c4cc(C)cc(C)c4n23)nc1C
• InChI: InChI=1S/C24H25N5O3S2/c1-7-8-32-22(31)20-15(5)25-23(34-20)26-21(30)16(6)33-24-28-27-18-11-13(3)17-10-12(2)9-14(4)19(17)29(18)24/h7,9-11,16H,1,8H2,2-6H3,(H,25,26,30)
• InChIKey: YXGYBIFAJGVKNO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate (CID 46304298) is prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(NC(=O)C(C)Sc2nnc3cc(C)c4cc(C)cc(C)c4n23)nc1C.

What is the InChIKey of prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate?

The InChIKey is YXGYBIFAJGVKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S2/c1-7-8-32-22(31)20-15(5)25-23(34-20)26-21(30)16(6)33-24-28-27-18-11-13(3)17-10-12(2)9-14(4)19(17)29(18)24/h7,9-11,16H,1,8H2,2-6H3,(H,25,26,30).

What are the key properties of prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate?

prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 495.63 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46304298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).