3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one

C16H11ClF2N2OS — CID 135368967

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one
SMILESO=c1snc(Cc2c(F)cccc2Cl)n1Cc1ccc(F)cc1
InChIInChI=1S/C16H11ClF2N2OS/c17-13-2-1-3-14(19)12(13)8-15-20-23-16(22)21(15)9-10-4-6-11(18)7-5-10/h1-7H,8-9H2
InChIKeyJTYNHLKXAXSNGZ-UHFFFAOYSA-N
MW352.79 g/mol
LogP3.88
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one

3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one (PubChem CID 135368967) has the molecular formula C16H11ClF2N2OS and a molecular weight of 352.79 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one
PubChem CID135368967
Molecular FormulaC16H11ClF2N2OS
Molecular Weight352.79 g/mol
Exact Mass352.02
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one
SMILESO=c1snc(Cc2c(F)cccc2Cl)n1Cc1ccc(F)cc1
InChIInChI=1S/C16H11ClF2N2OS/c17-13-2-1-3-14(19)12(13)8-15-20-23-16(22)21(15)9-10-4-6-11(18)7-5-10/h1-7H,8-9H2
InChIKeyJTYNHLKXAXSNGZ-UHFFFAOYSA-N
XLogP3.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one
CID 135368950
3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one
CID 135369021
3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-ylmethyl)-1,2,4-oxadiazol-5-one
CID 135368934
5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one
CID 167496199
3-chloro-5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 102944096
3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one
CID 135371362
3-[(2-chloro-6-fluorophenyl)methyl]-4-(methoxymethyl)-1,2,4-oxadiazol-5-one
CID 135369026
3-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-1H-imidazol-2-one
CID 91385427
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,4-dihydroimidazol-5-one
CID 106952082
1-[(2-chloro-6-fluorophenyl)methyl]pyrrole-2,5-dione
CID 82117290
3-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]pteridine-2,4-dione
CID 27372860
1-[(2-chloro-6-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569480

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one (CID 135368967) is 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one is O=c1snc(Cc2c(F)cccc2Cl)n1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one?
The InChIKey is JTYNHLKXAXSNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N2OS/c17-13-2-1-3-14(19)12(13)8-15-20-23-16(22)21(15)9-10-4-6-11(18)7-5-10/h1-7H,8-9H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one?
3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one has a molecular weight of 352.79 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 135368967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).