methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate

C53H34F4N12O12S4 — CID 158687136

About methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate

methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate (PubChem CID 158687136) has the molecular formula C53H34F4N12O12S4 and a molecular weight of 1235.19 g/mol. Its IUPAC name is methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate
• PubChem CID: 158687136
• Molecular Formula: C53H34F4N12O12S4
• Molecular Weight: 1235.19 g/mol
• Exact Mass: 1234.12
• IUPAC Name: methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate
• SMILES: COC(=O)c1nnc(C(=O)c2c[nH]c3ccc(F)cc23)s1.COC(=O)c1nnc(C(=O)c2c[nH]c3ccc(F)cc23)s1.COC(=O)c1nsc(C(=O)c2c[nH]c3ccc(F)cc23)n1.COC(=O)c1nsc(C(=O)c2cn(C)c3ccc(F)cc23)n1
• InChI: InChI=1S/C14H10FN3O3S.3C13H8FN3O3S/c1-18-6-9(8-5-7(15)3-4-10(8)18)11(19)13-16-12(17-22-13)14(20)21-2;1-20-13(19)11-16-12(21-17-11)10(18)8-5-15-9-3-2-6(14)4-7(8)9;2*1-20-13(19)12-17-16-11(21-12)10(18)8-5-15-9-3-2-6(14)4-7(8)9/h3-6H,1-2H3;3*2-5,15H,1H3
• InChIKey: IFWOBLKKXRXFTJ-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 328.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.19
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate?

The IUPAC name of methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate (CID 158687136) is methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate.

What is the SMILES notation for methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate?

The canonical SMILES for methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate is COC(=O)c1nnc(C(=O)c2c[nH]c3ccc(F)cc23)s1.COC(=O)c1nnc(C(=O)c2c[nH]c3ccc(F)cc23)s1.COC(=O)c1nsc(C(=O)c2c[nH]c3ccc(F)cc23)n1.COC(=O)c1nsc(C(=O)c2cn(C)c3ccc(F)cc23)n1.

What is the InChIKey of methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate?

The InChIKey is IFWOBLKKXRXFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O3S.3C13H8FN3O3S/c1-18-6-9(8-5-7(15)3-4-10(8)18)11(19)13-16-12(17-22-13)14(20)21-2;1-20-13(19)11-16-12(21-17-11)10(18)8-5-15-9-3-2-6(14)4-7(8)9;2*1-20-13(19)12-17-16-11(21-12)10(18)8-5-15-9-3-2-6(14)4-7(8)9/h3-6H,1-2H3;3*2-5,15H,1H3.

What are the key properties of methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate?

methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate has a molecular weight of 1235.19 g/mol, XLogP of 8.71, 12 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 158687136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).