4-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butane-2-thiol

C16H18F3NO2S3 — CID 174492972

IUPAC4-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butane-2-thiol
SMILESCc1nc(CCC(C)S)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO2S3/c1-9(23)4-7-14-20-10(2)15(24-14)11-5-6-13(25(3,21)22)12(8-11)16(17,18)19/h5-6,8-9,23H,4,7H2,1-3H3
InChIKeyZVKPXWUYTBWINW-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.79
Rot. Bonds5

About 4-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butane-2-thiol

4-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butane-2-thiol (PubChem CID 174492972) has the molecular formula C16H18F3NO2S3 and a molecular weight of 409.52 g/mol. Its IUPAC name is 4-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butane-2-thiol.

Molecular Properties

Compound Name4-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butane-2-thiol
PubChem CID174492972
Molecular FormulaC16H18F3NO2S3
Molecular Weight409.52 g/mol
Exact Mass409.05
IUPAC Name4-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butane-2-thiol
SMILESCc1nc(CCC(C)S)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO2S3/c1-9(23)4-7-14-20-10(2)15(24-14)11-5-6-13(25(3,21)22)12(8-11)16(17,18)19/h5-6,8-9,23H,4,7H2,1-3H3
InChIKeyZVKPXWUYTBWINW-UHFFFAOYSA-N
XLogP4.79
TPSA47.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-2-methyl-thiazole
CID 10154719
2-(Trifluoromethyl)-4-(4-fluorophenyl)-5-[4-(methylsulfonyl)phenyl]thiazole
CID 10157862
4-(4-Fluorophenyl)-5-(4-methylsulfonylphenyl)-2-methylthiazole
CID 10172237
2-(Trifluoromethyl)-4-[4-(methylsulfonyl)phenyl]-5-(4-fluorophenyl)thiazole
CID 10294458
2-tert-Butyl-4-(4-fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-thiazole
CID 22911749
2-Ethyl-4-(4-fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-thiazole
CID 22911810
2-Benzyl-4-(4-fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-thiazole
CID 22912028
4-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-(3-phenyl-propyl)-thiazole
CID 22912143
4-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-phenethyl-thiazole
CID 22912151
US10301272, Example 13/2
CID 118185760
5-(4-Fluorophenyl)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazole
CID 139194512
N-(2-(2,4-dimethylthiazol-5-yl)ethyl)-2,4,6-trimethylbenzenesulfonamide
CID 7222651

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butane-2-thiol?
The IUPAC name of 4-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butane-2-thiol (CID 174492972) is 4-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butane-2-thiol.
What is the SMILES notation for 4-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butane-2-thiol?
The canonical SMILES for 4-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butane-2-thiol is Cc1nc(CCC(C)S)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butane-2-thiol?
The InChIKey is ZVKPXWUYTBWINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2S3/c1-9(23)4-7-14-20-10(2)15(24-14)11-5-6-13(25(3,21)22)12(8-11)16(17,18)19/h5-6,8-9,23H,4,7H2,1-3H3.
What are the key properties of 4-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butane-2-thiol?
4-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butane-2-thiol has a molecular weight of 409.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butane-2-thiol is sourced from PubChem (CID 174492972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).