4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole

C22H17Cl2F2N3S2 — CID 140936360

IUPAC4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
SMILESCc1nn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)cc1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H17Cl2F2N3S2/c1-11(2)30-21-20(13-4-5-18(23)19(24)8-13)27-22(31-21)29-10-17(12(3)28-29)14-6-15(25)9-16(26)7-14/h4-11H,1-3H3
InChIKeyXAXMNEFKSAOGSF-UHFFFAOYSA-N
MW496.44 g/mol
LogP8.06
Rot. Bonds5

About 4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole

4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole (PubChem CID 140936360) has the molecular formula C22H17Cl2F2N3S2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
PubChem CID140936360
Molecular FormulaC22H17Cl2F2N3S2
Molecular Weight496.44 g/mol
Exact Mass495.02
IUPAC Name4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
SMILESCc1nn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)cc1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H17Cl2F2N3S2/c1-11(2)30-21-20(13-4-5-18(23)19(24)8-13)27-22(31-21)29-10-17(12(3)28-29)14-6-15(25)9-16(26)7-14/h4-11H,1-3H3
InChIKeyXAXMNEFKSAOGSF-UHFFFAOYSA-N
XLogP8.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole
CID 159221866
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-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 161030188
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
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
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
[4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-5-methyl-1,2-oxazol-3-yl]methanol
CID 140936323
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-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile
CID 160878637
4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 145200628
2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole
CID 167387171
1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde
CID 142366855

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole (CID 140936360) is 4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole is Cc1nn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)cc1-c1cc(F)cc(F)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
The InChIKey is XAXMNEFKSAOGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F2N3S2/c1-11(2)30-21-20(13-4-5-18(23)19(24)8-13)27-22(31-21)29-10-17(12(3)28-29)14-6-15(25)9-16(26)7-14/h4-11H,1-3H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole has a molecular weight of 496.44 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole is sourced from PubChem (CID 140936360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).