2-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

C21H20ClFN2OS2 — CID 145363127

IUPAC2-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCc1nc(-c2ccc(Cl)cc2)sc1CSCC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C21H20ClFN2OS2/c1-14-19(28-21(25-14)16-4-6-17(22)7-5-16)12-27-13-20(26)24-11-10-15-2-8-18(23)9-3-15/h2-9H,10-13H2,1H3,(H,24,26)
InChIKeyYTSJBKOKEUVHHX-UHFFFAOYSA-N
MW434.99 g/mol
LogP5.50
Rot. Bonds8

About 2-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

2-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide (PubChem CID 145363127) has the molecular formula C21H20ClFN2OS2 and a molecular weight of 434.99 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
PubChem CID145363127
Molecular FormulaC21H20ClFN2OS2
Molecular Weight434.99 g/mol
Exact Mass434.07
IUPAC Name2-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCc1nc(-c2ccc(Cl)cc2)sc1CSCC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C21H20ClFN2OS2/c1-14-19(28-21(25-14)16-4-6-17(22)7-5-16)12-27-13-20(26)24-11-10-15-2-8-18(23)9-3-15/h2-9H,10-13H2,1H3,(H,24,26)
InChIKeyYTSJBKOKEUVHHX-UHFFFAOYSA-N
XLogP5.50
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.99
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide (CID 145363127) is 2-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide is Cc1nc(-c2ccc(Cl)cc2)sc1CSCC(=O)NCCc1ccc(F)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is YTSJBKOKEUVHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2OS2/c1-14-19(28-21(25-14)16-4-6-17(22)7-5-16)12-27-13-20(26)24-11-10-15-2-8-18(23)9-3-15/h2-9H,10-13H2,1H3,(H,24,26).
What are the key properties of 2-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
2-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 434.99 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 145363127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).