2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C19H14F3N3OS — CID 139360910

IUPAC2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cccc(C(F)(F)F)c2CN1c1cccc(CCc2nncs2)c1
InChIInChI=1S/C19H14F3N3OS/c20-19(21,22)16-6-2-5-14-15(16)10-25(18(14)26)13-4-1-3-12(9-13)7-8-17-24-23-11-27-17/h1-6,9,11H,7-8,10H2
InChIKeyMATDWHSIZJLMEH-UHFFFAOYSA-N
MW389.40 g/mol
LogP4.50
Rot. Bonds4

About 2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360910) has the molecular formula C19H14F3N3OS and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360910
Molecular FormulaC19H14F3N3OS
Molecular Weight389.40 g/mol
Exact Mass389.08
IUPAC Name2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cccc(C(F)(F)F)c2CN1c1cccc(CCc2nncs2)c1
InChIInChI=1S/C19H14F3N3OS/c20-19(21,22)16-6-2-5-14-15(16)10-25(18(14)26)13-4-1-3-12(9-13)7-8-17-24-23-11-27-17/h1-6,9,11H,7-8,10H2
InChIKeyMATDWHSIZJLMEH-UHFFFAOYSA-N
XLogP4.50
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350465
2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350507
2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350467
2-[3-[1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350509
2-[3-[2-(1,3,4-oxadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361208
2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-6-[(1R)-1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118693
2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118734
2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118750
2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118826
tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 178118858
2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118893
2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118931

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360910) is 2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is O=C1c2cccc(C(F)(F)F)c2CN1c1cccc(CCc2nncs2)c1.
What is the InChIKey of 2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is MATDWHSIZJLMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3OS/c20-19(21,22)16-6-2-5-14-15(16)10-25(18(14)26)13-4-1-3-12(9-13)7-8-17-24-23-11-27-17/h1-6,9,11H,7-8,10H2.
What are the key properties of 2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 389.40 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).