4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole

C22H25NO2S2 — CID 46083414

IUPAC4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole
SMILESCOc1ccc(OCc2nc(CSc3ccc(C(C)(C)C)cc3)cs2)cc1
InChIInChI=1S/C22H25NO2S2/c1-22(2,3)16-5-11-20(12-6-16)26-14-17-15-27-21(23-17)13-25-19-9-7-18(24-4)8-10-19/h5-12,15H,13-14H2,1-4H3
InChIKeyUOZVSJAWWINNLQ-UHFFFAOYSA-N
MW399.58 g/mol
LogP6.32
Rot. Bonds7

About 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole

4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole (PubChem CID 46083414) has the molecular formula C22H25NO2S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole
PubChem CID46083414
Molecular FormulaC22H25NO2S2
Molecular Weight399.58 g/mol
Exact Mass399.13
IUPAC Name4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole
SMILESCOc1ccc(OCc2nc(CSc3ccc(C(C)(C)C)cc3)cs2)cc1
InChIInChI=1S/C22H25NO2S2/c1-22(2,3)16-5-11-20(12-6-16)26-14-17-15-27-21(23-17)13-25-19-9-7-18(24-4)8-10-19/h5-12,15H,13-14H2,1-4H3
InChIKeyUOZVSJAWWINNLQ-UHFFFAOYSA-N
XLogP6.32
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-tert-butylphenoxy)methyl]-2-ethyl-1,3-thiazole
CID 64766048
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methanamine
CID 86947343
2-[(4-methoxyphenoxy)methyl]-4-(pyrimidin-5-yloxymethyl)-1,3-thiazole
CID 167902967
N-(4-tert-butylphenyl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 50753766
N-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]pentan-3-amine
CID 119113948
2-[(4-fluorophenoxy)methyl]-4-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 18099156
[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]-1,3-thiazol-2-yl]methanamine
CID 62452340
2-[(4-chlorophenoxy)methyl]-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16600889
[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanamine;hydrochloride
CID 127501309
4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole
CID 16600121
4-[(4-ethoxyphenoxy)methyl]-2-ethyl-1,3-thiazole
CID 78878086
5-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 16594198

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole?
The IUPAC name of 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole (CID 46083414) is 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole is COc1ccc(OCc2nc(CSc3ccc(C(C)(C)C)cc3)cs2)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole?
The InChIKey is UOZVSJAWWINNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S2/c1-22(2,3)16-5-11-20(12-6-16)26-14-17-15-27-21(23-17)13-25-19-9-7-18(24-4)8-10-19/h5-12,15H,13-14H2,1-4H3.
What are the key properties of 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole?
4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole has a molecular weight of 399.58 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 46083414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).