ethane;2-methyl-4-[[5-[[(Z)-1-(3-methylsulfanylphenyl)prop-1-enyl]sulfanylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole

C22H26F3N3S3 — CID 143386048

IUPACethane;2-methyl-4-[[5-[[(Z)-1-(3-methylsulfanylphenyl)prop-1-enyl]sulfanylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole
SMILESC/C=C(\SCc1cc(C(F)(F)F)nn1Cc1csc(C)n1)c1cccc(SC)c1.CC
InChIInChI=1S/C20H20F3N3S3.C2H6/c1-4-18(14-6-5-7-17(8-14)27-3)29-12-16-9-19(20(21,22)23)25-26(16)10-15-11-28-13(2)24-15;1-2/h4-9,11H,10,12H2,1-3H3;1-2H3/b18-4-;
InChIKeyBKXBTZROXCFCDP-BXGLFLCVSA-N
MW485.67 g/mol
LogP7.76
Rot. Bonds7

About ethane;2-methyl-4-[[5-[[(Z)-1-(3-methylsulfanylphenyl)prop-1-enyl]sulfanylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole

ethane;2-methyl-4-[[5-[[(Z)-1-(3-methylsulfanylphenyl)prop-1-enyl]sulfanylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole (PubChem CID 143386048) has the molecular formula C22H26F3N3S3 and a molecular weight of 485.67 g/mol. Its IUPAC name is ethane;2-methyl-4-[[5-[[(Z)-1-(3-methylsulfanylphenyl)prop-1-enyl]sulfanylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Nameethane;2-methyl-4-[[5-[[(Z)-1-(3-methylsulfanylphenyl)prop-1-enyl]sulfanylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole
PubChem CID143386048
Molecular FormulaC22H26F3N3S3
Molecular Weight485.67 g/mol
Exact Mass485.12
IUPAC Nameethane;2-methyl-4-[[5-[[(Z)-1-(3-methylsulfanylphenyl)prop-1-enyl]sulfanylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole
SMILESC/C=C(\SCc1cc(C(F)(F)F)nn1Cc1csc(C)n1)c1cccc(SC)c1.CC
InChIInChI=1S/C20H20F3N3S3.C2H6/c1-4-18(14-6-5-7-17(8-14)27-3)29-12-16-9-19(20(21,22)23)25-26(16)10-15-11-28-13(2)24-15;1-2/h4-9,11H,10,12H2,1-3H3;1-2H3/b18-4-;
InChIKeyBKXBTZROXCFCDP-BXGLFLCVSA-N
XLogP7.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3,5-Dimethylpyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1,3-thiazole
CID 2327977
4-methyl-5-(1-methyl-1H-pyrazol-5-yl)-2-phenyl-1,3-thiazole
CID 2768051
4-(4-Tert-butylphenyl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole
CID 2370269
N-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-pyrazol-1-ylpropan-2-amine
CID 53554686
N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-pyrazol-1-ylpropan-2-amine
CID 53522636
4-[[2-(1-Methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 53600937
N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 53607302
N-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine
CID 56907273
4-(3,4-Dimethylphenyl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole
CID 2370852
2-[1-[[3-(Trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole
CID 135063700
2-[2-(3,5-Dimethyl-1-pyrazolyl)ethyl]-4-(4-phenylphenyl)thiazole;ethanol
CID 2328627
N,N-diethyl-2-((6-(2-(4-fluorophenyl)-4-methylthiazol-5-yl)pyridazin-3-yl)thio)ethanamine
CID 8543528

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-4-[[5-[[(Z)-1-(3-methylsulfanylphenyl)prop-1-enyl]sulfanylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of ethane;2-methyl-4-[[5-[[(Z)-1-(3-methylsulfanylphenyl)prop-1-enyl]sulfanylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole (CID 143386048) is ethane;2-methyl-4-[[5-[[(Z)-1-(3-methylsulfanylphenyl)prop-1-enyl]sulfanylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for ethane;2-methyl-4-[[5-[[(Z)-1-(3-methylsulfanylphenyl)prop-1-enyl]sulfanylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for ethane;2-methyl-4-[[5-[[(Z)-1-(3-methylsulfanylphenyl)prop-1-enyl]sulfanylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole is C/C=C(\SCc1cc(C(F)(F)F)nn1Cc1csc(C)n1)c1cccc(SC)c1.CC.
What is the InChIKey of ethane;2-methyl-4-[[5-[[(Z)-1-(3-methylsulfanylphenyl)prop-1-enyl]sulfanylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is BKXBTZROXCFCDP-BXGLFLCVSA-N. The full InChI is InChI=1S/C20H20F3N3S3.C2H6/c1-4-18(14-6-5-7-17(8-14)27-3)29-12-16-9-19(20(21,22)23)25-26(16)10-15-11-28-13(2)24-15;1-2/h4-9,11H,10,12H2,1-3H3;1-2H3/b18-4-;.
What are the key properties of ethane;2-methyl-4-[[5-[[(Z)-1-(3-methylsulfanylphenyl)prop-1-enyl]sulfanylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole?
ethane;2-methyl-4-[[5-[[(Z)-1-(3-methylsulfanylphenyl)prop-1-enyl]sulfanylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 485.67 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-4-[[5-[[(Z)-1-(3-methylsulfanylphenyl)prop-1-enyl]sulfanylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 143386048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).