carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole

C22H17F4N5O2S2 — CID 159474567

IUPACcarbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole
SMILESCc1nn(-c2nc(-c3cnc(C(F)(F)F)nc3)c(SC(C)C)s2)cc1-c1cccc(F)c1.O=C=O
InChIInChI=1S/C21H17F4N5S2.CO2/c1-11(2)31-18-17(14-8-26-19(27-9-14)21(23,24)25)28-20(32-18)30-10-16(12(3)29-30)13-5-4-6-15(22)7-13;2-1-3/h4-11H,1-3H3;
InChIKeyLWFIOHOPWHWYJT-UHFFFAOYSA-N
MW523.54 g/mol
LogP5.84
Rot. Bonds5

About carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole

carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole (PubChem CID 159474567) has the molecular formula C22H17F4N5O2S2 and a molecular weight of 523.54 g/mol. Its IUPAC name is carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole.

Molecular Properties

Compound Namecarbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole
PubChem CID159474567
Molecular FormulaC22H17F4N5O2S2
Molecular Weight523.54 g/mol
Exact Mass523.08
IUPAC Namecarbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole
SMILESCc1nn(-c2nc(-c3cnc(C(F)(F)F)nc3)c(SC(C)C)s2)cc1-c1cccc(F)c1.O=C=O
InChIInChI=1S/C21H17F4N5S2.CO2/c1-11(2)31-18-17(14-8-26-19(27-9-14)21(23,24)25)28-20(32-18)30-10-16(12(3)29-30)13-5-4-6-15(22)7-13;2-1-3/h4-11H,1-3H3;
InChIKeyLWFIOHOPWHWYJT-UHFFFAOYSA-N
XLogP5.84
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole
CID 167387171
2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 140936307
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CID 161030188
4-(3,4-dichlorophenyl)-2-[4-(3-ethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 162056707
carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 158067079
4-(3,4-dichlorophenyl)-2-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole
CID 140936252
2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole
CID 158162915
4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole
CID 159221866
2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole
CID 153278934
4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
CID 146249117

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole?
The IUPAC name of carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole (CID 159474567) is carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole.
What is the SMILES notation for carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole?
The canonical SMILES for carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole is Cc1nn(-c2nc(-c3cnc(C(F)(F)F)nc3)c(SC(C)C)s2)cc1-c1cccc(F)c1.O=C=O.
What is the InChIKey of carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole?
The InChIKey is LWFIOHOPWHWYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5S2.CO2/c1-11(2)31-18-17(14-8-26-19(27-9-14)21(23,24)25)28-20(32-18)30-10-16(12(3)29-30)13-5-4-6-15(22)7-13;2-1-3/h4-11H,1-3H3;.
What are the key properties of carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole?
carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole has a molecular weight of 523.54 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole is sourced from PubChem (CID 159474567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).