5-methoxy-5'-[6-(trifluoromethyl)-3-pyridinyl]spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

C16H11F3N4O2S — CID 155223894

IUPAC5-methoxy-5'-[6-(trifluoromethyl)-3-pyridinyl]spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCOc1ccc2c(c1)C1(NN=C(c3ccc(C(F)(F)F)nc3)S1)C(=O)N2
InChIInChI=1S/C16H11F3N4O2S/c1-25-9-3-4-11-10(6-9)15(14(24)21-11)23-22-13(26-15)8-2-5-12(20-7-8)16(17,18)19/h2-7,23H,1H3,(H,21,24)
InChIKeyCFTNSMURSPZVLH-UHFFFAOYSA-N
MW380.35 g/mol
LogP2.91
Rot. Bonds2

About 5-methoxy-5'-[6-(trifluoromethyl)-3-pyridinyl]spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

5-methoxy-5'-[6-(trifluoromethyl)-3-pyridinyl]spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 155223894) has the molecular formula C16H11F3N4O2S and a molecular weight of 380.35 g/mol. Its IUPAC name is 5-methoxy-5'-[6-(trifluoromethyl)-3-pyridinyl]spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name5-methoxy-5'-[6-(trifluoromethyl)-3-pyridinyl]spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID155223894
Molecular FormulaC16H11F3N4O2S
Molecular Weight380.35 g/mol
Exact Mass380.06
IUPAC Name5-methoxy-5'-[6-(trifluoromethyl)-3-pyridinyl]spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCOc1ccc2c(c1)C1(NN=C(c3ccc(C(F)(F)F)nc3)S1)C(=O)N2
InChIInChI=1S/C16H11F3N4O2S/c1-25-9-3-4-11-10(6-9)15(14(24)21-11)23-22-13(26-15)8-2-5-12(20-7-8)16(17,18)19/h2-7,23H,1H3,(H,21,24)
InChIKeyCFTNSMURSPZVLH-UHFFFAOYSA-N
XLogP2.91
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 24754174
5'-(4-chlorophenyl)-5-methoxyspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 155223867
5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid
CID 155713512
6-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 24754177
5-ethyl-5'-(3-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 24752937
5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 11507626
5-(4-methoxyphenyl)-1'-[3-(trifluoromethyl)phenyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 24754175
5'-(2-hydroxyphenyl)-5-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 3643744
6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-quinolin-2-one
CID 12001469
N,2-dicyclohexyl-2-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-dihydrobenzimidazol-2-yl]acetamide
CID 68888492
3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one
CID 24974230
5-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]-3,3-dimethyl-1H-indol-2-one
CID 22953145

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5'-[6-(trifluoromethyl)-3-pyridinyl]spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 5-methoxy-5'-[6-(trifluoromethyl)-3-pyridinyl]spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 155223894) is 5-methoxy-5'-[6-(trifluoromethyl)-3-pyridinyl]spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 5-methoxy-5'-[6-(trifluoromethyl)-3-pyridinyl]spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 5-methoxy-5'-[6-(trifluoromethyl)-3-pyridinyl]spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is COc1ccc2c(c1)C1(NN=C(c3ccc(C(F)(F)F)nc3)S1)C(=O)N2.
What is the InChIKey of 5-methoxy-5'-[6-(trifluoromethyl)-3-pyridinyl]spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is CFTNSMURSPZVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2S/c1-25-9-3-4-11-10(6-9)15(14(24)21-11)23-22-13(26-15)8-2-5-12(20-7-8)16(17,18)19/h2-7,23H,1H3,(H,21,24).
What are the key properties of 5-methoxy-5'-[6-(trifluoromethyl)-3-pyridinyl]spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
5-methoxy-5'-[6-(trifluoromethyl)-3-pyridinyl]spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 380.35 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5'-[6-(trifluoromethyl)-3-pyridinyl]spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 155223894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).