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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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).