5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione

C11H9ClFNS2 — CID 21394606

IUPAC5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione
SMILESFc1ccc(-c2[nH]c(=S)sc2CCCl)cc1
InChIInChI=1S/C11H9ClFNS2/c12-6-5-9-10(14-11(15)16-9)7-1-3-8(13)4-2-7/h1-4H,5-6H2,(H,14,15)
InChIKeyXELZUWSHUGJQGV-UHFFFAOYSA-N
MW273.79 g/mol
LogP4.39
Rot. Bonds3

About 5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione

5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione (PubChem CID 21394606) has the molecular formula C11H9ClFNS2 and a molecular weight of 273.79 g/mol. Its IUPAC name is 5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione
PubChem CID21394606
Molecular FormulaC11H9ClFNS2
Molecular Weight273.79 g/mol
Exact Mass272.98
IUPAC Name5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione
SMILESFc1ccc(-c2[nH]c(=S)sc2CCCl)cc1
InChIInChI=1S/C11H9ClFNS2/c12-6-5-9-10(14-11(15)16-9)7-1-3-8(13)4-2-7/h1-4H,5-6H2,(H,14,15)
InChIKeyXELZUWSHUGJQGV-UHFFFAOYSA-N
XLogP4.39
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-Fluorophenyl)-1,3-thiazole-2-thiol
CID 716719
5-Amino-4-phenyl-2(3H)-thiazolethione
CID 3001791
4-(3-fluorophenyl)-3H-1,3-thiazole-2-thione
CID 64309944
4,5-Diphenyl-2-mercaptothiazole
CID 3366532
4-(2-fluorophenyl)-3H-1,3-thiazole-2-thione
CID 64308707
2-Mercapto-5-methyl-4-phenyl-thiazole
CID 12682873
2-Hydroxy-5-(2-chloroethyl)-4-(4-fluorophenyl)thiazole
CID 15462098
5-(2-Chloroethyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione
CID 21394607
4-(4-chlorophenyl)-5-(4-fluorophenyl)-3H-1,3-thiazole-2-thione
CID 21408390
4,5-bis(4-fluorophenyl)-3H-1,3-thiazole-2-thione
CID 21408423
5-(4-chlorophenyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione
CID 21408471
4-(4-fluorophenyl)-5-(4-methylphenyl)-3H-1,3-thiazole-2-thione
CID 21409016

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione (CID 21394606) is 5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione is Fc1ccc(-c2[nH]c(=S)sc2CCCl)cc1.
What is the InChIKey of 5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione?
The InChIKey is XELZUWSHUGJQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNS2/c12-6-5-9-10(14-11(15)16-9)7-1-3-8(13)4-2-7/h1-4H,5-6H2,(H,14,15).
What are the key properties of 5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione?
5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione has a molecular weight of 273.79 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 21394606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).