2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole

C17H12F3NS2 — CID 46083256

IUPAC2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole
SMILESFc1ccc(CSCc2csc(-c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C17H12F3NS2/c18-12-6-4-11(5-7-12)8-22-9-13-10-23-17(21-13)16-14(19)2-1-3-15(16)20/h1-7,10H,8-9H2
InChIKeyNJUKMTIHUBMBIE-UHFFFAOYSA-N
MW351.42 g/mol
LogP5.66
Rot. Bonds5

About 2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole

2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole (PubChem CID 46083256) has the molecular formula C17H12F3NS2 and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole
PubChem CID46083256
Molecular FormulaC17H12F3NS2
Molecular Weight351.42 g/mol
Exact Mass351.04
IUPAC Name2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole
SMILESFc1ccc(CSCc2csc(-c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C17H12F3NS2/c18-12-6-4-11(5-7-12)8-22-9-13-10-23-17(21-13)16-14(19)2-1-3-15(16)20/h1-7,10H,8-9H2
InChIKeyNJUKMTIHUBMBIE-UHFFFAOYSA-N
XLogP5.66
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.42
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-difluorophenyl)-4-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole
CID 46083243
2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine
CID 95472479
4-(2-bromoethyl)-2-(2,6-difluorophenyl)-1,3-thiazole
CID 83971235
2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine
CID 95472481
N-(2-fluorophenyl)-2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]acetamide
CID 84603565
N-[[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 61281058
2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 16850106
2-(2,6-difluorophenyl)-4-(2-piperazin-1-ylethyl)-1,3-thiazole
CID 93213722
4-chloro-2-(2,6-difluorophenyl)-1,3-thiazole
CID 83158211
2-(4-fluorophenoxy)-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 16850140
[4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanylmethyl]phenyl]methanol
CID 110006833
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole
CID 47096398

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole (CID 46083256) is 2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole is Fc1ccc(CSCc2csc(-c3c(F)cccc3F)n2)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole?
The InChIKey is NJUKMTIHUBMBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NS2/c18-12-6-4-11(5-7-12)8-22-9-13-10-23-17(21-13)16-14(19)2-1-3-15(16)20/h1-7,10H,8-9H2.
What are the key properties of 2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole?
2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole has a molecular weight of 351.42 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 46083256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).