5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid

C17H13F3N4O4S — CID 155713512

IUPAC5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)C1(NN=C(c3cccnc3)S1)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H12N4O2S.C2HF3O2/c1-21-10-4-5-12-11(7-10)15(14(20)17-12)19-18-13(22-15)9-3-2-6-16-8-9;3-2(4,5)1(6)7/h2-8,19H,1H3,(H,17,20);(H,6,7)
InChIKeyARGMQHQSJNHUJY-UHFFFAOYSA-N
MW426.38 g/mol
LogP2.53
Rot. Bonds2

About 5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid

5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155713512) has the molecular formula C17H13F3N4O4S and a molecular weight of 426.38 g/mol. Its IUPAC name is 5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid
PubChem CID155713512
Molecular FormulaC17H13F3N4O4S
Molecular Weight426.38 g/mol
Exact Mass426.06
IUPAC Name5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)C1(NN=C(c3cccnc3)S1)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H12N4O2S.C2HF3O2/c1-21-10-4-5-12-11(7-10)15(14(20)17-12)19-18-13(22-15)9-3-2-6-16-8-9;3-2(4,5)1(6)7/h2-8,19H,1H3,(H,17,20);(H,6,7)
InChIKeyARGMQHQSJNHUJY-UHFFFAOYSA-N
XLogP2.53
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_B(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid (CID 155713512) is 5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)C1(NN=C(c3cccnc3)S1)C(=O)N2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ARGMQHQSJNHUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S.C2HF3O2/c1-21-10-4-5-12-11(7-10)15(14(20)17-12)19-18-13(22-15)9-3-2-6-16-8-9;3-2(4,5)1(6)7/h2-8,19H,1H3,(H,17,20);(H,6,7).
What are the key properties of 5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid?
5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 426.38 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155713512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).