[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

C21H20Cl2N4O2S2 — CID 140936323

IUPAC[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
SMILESCc1nn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)cc1-c1c(CO)noc1C
InChIInChI=1S/C21H20Cl2N4O2S2/c1-10(2)30-20-19(13-5-6-15(22)16(23)7-13)24-21(31-20)27-8-14(11(3)25-27)18-12(4)29-26-17(18)9-28/h5-8,10,28H,9H2,1-4H3
InChIKeyYPXZREGGAYUCLW-UHFFFAOYSA-N
MW495.46 g/mol
LogP6.57
Rot. Bonds6

About [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

[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 (PubChem CID 140936323) has the molecular formula C21H20Cl2N4O2S2 and a molecular weight of 495.46 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID140936323
Molecular FormulaC21H20Cl2N4O2S2
Molecular Weight495.46 g/mol
Exact Mass494.04
IUPAC Name[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
SMILESCc1nn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)cc1-c1c(CO)noc1C
InChIInChI=1S/C21H20Cl2N4O2S2/c1-10(2)30-20-19(13-5-6-15(22)16(23)7-13)24-21(31-20)27-8-14(11(3)25-27)18-12(4)29-26-17(18)9-28/h5-8,10,28H,9H2,1-4H3
InChIKeyYPXZREGGAYUCLW-UHFFFAOYSA-N
XLogP6.57
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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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-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 140936360
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-[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-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole
CID 140936252
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-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 140936307
1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde
CID 142366855
carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile
CID 160878637
1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-(2-methylphenyl)pyrazole-5-carbaldehyde;(1-methylpiperidin-4-yl)methanamine
CID 145200574

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1nn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)cc1-c1c(CO)noc1C.
What is the InChIKey of [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?
The InChIKey is YPXZREGGAYUCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2S2/c1-10(2)30-20-19(13-5-6-15(22)16(23)7-13)24-21(31-20)27-8-14(11(3)25-27)18-12(4)29-26-17(18)9-28/h5-8,10,28H,9H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 495.46 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 140936323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).