3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol

C25H29NO2S2 — CID 89175281

IUPAC3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1ccc(SCc2sc(-c3ccc(C(C)(C)C)cc3)nc2C)cc1C
InChIInChI=1S/C25H29NO2S2/c1-16-13-21(11-12-22(16)28-14-17(2)27)29-15-23-18(3)26-24(30-23)19-7-9-20(10-8-19)25(4,5)6/h7-13,27H,2,14-15H2,1,3-6H3
InChIKeySOHUGXSXOKVAIY-UHFFFAOYSA-N
MW439.65 g/mol
LogP7.47
Rot. Bonds7

About 3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol

3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol (PubChem CID 89175281) has the molecular formula C25H29NO2S2 and a molecular weight of 439.65 g/mol. Its IUPAC name is 3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol
PubChem CID89175281
Molecular FormulaC25H29NO2S2
Molecular Weight439.65 g/mol
Exact Mass439.16
IUPAC Name3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1ccc(SCc2sc(-c3ccc(C(C)(C)C)cc3)nc2C)cc1C
InChIInChI=1S/C25H29NO2S2/c1-16-13-21(11-12-22(16)28-14-17(2)27)29-15-23-18(3)26-24(30-23)19-7-9-20(10-8-19)25(4,5)6/h7-13,27H,2,14-15H2,1,3-6H3
InChIKeySOHUGXSXOKVAIY-UHFFFAOYSA-N
XLogP7.47
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 118688826
1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol
CID 143821744
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde
CID 142035262
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]butanedioic acid
CID 175188913
ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
CID 91265536
2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10195738
2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 21109315
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]acetonitrile
CID 142035255

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol?
The IUPAC name of 3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol (CID 89175281) is 3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol.
What is the SMILES notation for 3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol?
The canonical SMILES for 3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol is C=C(O)COc1ccc(SCc2sc(-c3ccc(C(C)(C)C)cc3)nc2C)cc1C.
What is the InChIKey of 3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol?
The InChIKey is SOHUGXSXOKVAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2S2/c1-16-13-21(11-12-22(16)28-14-17(2)27)29-15-23-18(3)26-24(30-23)19-7-9-20(10-8-19)25(4,5)6/h7-13,27H,2,14-15H2,1,3-6H3.
What are the key properties of 3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol?
3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol has a molecular weight of 439.65 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]prop-1-en-2-ol is sourced from PubChem (CID 89175281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).