carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile

C25H21FN4O2S2 — CID 160878637

IUPACcarbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile
SMILESCc1cc(-c2nc(-n3cc(-c4cccc(F)c4)c(C)n3)sc2SC(C)C)ccc1C#N.O=C=O
InChIInChI=1S/C24H21FN4S2.CO2/c1-14(2)30-23-22(18-8-9-19(12-26)15(3)10-18)27-24(31-23)29-13-21(16(4)28-29)17-6-5-7-20(25)11-17;2-1-3/h5-11,13-14H,1-4H3;
InChIKeySMSSAQNEMADWNC-UHFFFAOYSA-N
MW492.60 g/mol
LogP6.21
Rot. Bonds5

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

carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile (PubChem CID 160878637) has the molecular formula C25H21FN4O2S2 and a molecular weight of 492.60 g/mol. Its IUPAC name is carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Namecarbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile
PubChem CID160878637
Molecular FormulaC25H21FN4O2S2
Molecular Weight492.60 g/mol
Exact Mass492.11
IUPAC Namecarbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile
SMILESCc1cc(-c2nc(-n3cc(-c4cccc(F)c4)c(C)n3)sc2SC(C)C)ccc1C#N.O=C=O
InChIInChI=1S/C24H21FN4S2.CO2/c1-14(2)30-23-22(18-8-9-19(12-26)15(3)10-18)27-24(31-23)29-13-21(16(4)28-29)17-6-5-7-20(25)11-17;2-1-3/h5-11,13-14H,1-4H3;
InChIKeySMSSAQNEMADWNC-UHFFFAOYSA-N
XLogP6.21
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
carbon dioxide;2-[4-(2,6-dimethyl-4-pyridinyl)-3-methylpyrazol-1-yl]-4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,3-thiazole
CID 160550815
2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole
CID 167387171
carbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 161030188
2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 140936307
carbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine
CID 159901637
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-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole
CID 159221866
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
2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole
CID 158162915
2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole
CID 153278934
2,6-bis(3-fluorophenyl)pyridine-3-carbonitrile
CID 46313536

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile?
The IUPAC name of carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile (CID 160878637) is carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile.
What is the SMILES notation for carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile?
The canonical SMILES for carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile is Cc1cc(-c2nc(-n3cc(-c4cccc(F)c4)c(C)n3)sc2SC(C)C)ccc1C#N.O=C=O.
What is the InChIKey of carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile?
The InChIKey is SMSSAQNEMADWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4S2.CO2/c1-14(2)30-23-22(18-8-9-19(12-26)15(3)10-18)27-24(31-23)29-13-21(16(4)28-29)17-6-5-7-20(25)11-17;2-1-3/h5-11,13-14H,1-4H3;.
What are the key properties of carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile?
carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile has a molecular weight of 492.60 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile is sourced from PubChem (CID 160878637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).