4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol

C32H34N4O4S2 — CID 158841601

IUPAC4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol
SMILESCN1CCN(c2nc(-c3ccc(O)cc3O)cs2)CC1.Cc1cc(C)cc(Cc2nc(-c3ccc(O)cc3O)cs2)c1
InChIInChI=1S/C18H17NO2S.C14H17N3O2S/c1-11-5-12(2)7-13(6-11)8-18-19-16(10-22-18)15-4-3-14(20)9-17(15)21;1-16-4-6-17(7-5-16)14-15-12(9-20-14)11-3-2-10(18)8-13(11)19/h3-7,9-10,20-21H,8H2,1-2H3;2-3,8-9,18-19H,4-7H2,1H3
InChIKeyIYHUBWDDZBUCIT-UHFFFAOYSA-N
MW602.78 g/mol
LogP6.40
Rot. Bonds5

About 4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol

4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol (PubChem CID 158841601) has the molecular formula C32H34N4O4S2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol
PubChem CID158841601
Molecular FormulaC32H34N4O4S2
Molecular Weight602.78 g/mol
Exact Mass602.20
IUPAC Name4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol
SMILESCN1CCN(c2nc(-c3ccc(O)cc3O)cs2)CC1.Cc1cc(C)cc(Cc2nc(-c3ccc(O)cc3O)cs2)c1
InChIInChI=1S/C18H17NO2S.C14H17N3O2S/c1-11-5-12(2)7-13(6-11)8-18-19-16(10-22-18)15-4-3-14(20)9-17(15)21;1-16-4-6-17(7-5-16)14-15-12(9-20-14)11-3-2-10(18)8-13(11)19/h3-7,9-10,20-21H,8H2,1-2H3;2-3,8-9,18-19H,4-7H2,1H3
InChIKeyIYHUBWDDZBUCIT-UHFFFAOYSA-N
XLogP6.40
TPSA113.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol with MolForge

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Related Compounds

4-[2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol
CID 122668603
4-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzene-1,3-diol
CID 122668656
2-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 62595012
2-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenol
CID 15984509
4-(2,5-dimethylphenyl)-2-piperidin-1-yl-1,3-thiazole
CID 23741861
2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid
CID 69193587
4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole
CID 8963955
2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 143961926
4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole
CID 7529140
N-[2-hydroxy-5-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 9421404
4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole
CID 4785495
4-(3-bromophenyl)-2-[(3,5-dimethylphenyl)methyl]-1,3-thiazole
CID 79832251

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol?
The IUPAC name of 4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol (CID 158841601) is 4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol?
The canonical SMILES for 4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol is CN1CCN(c2nc(-c3ccc(O)cc3O)cs2)CC1.Cc1cc(C)cc(Cc2nc(-c3ccc(O)cc3O)cs2)c1.
What is the InChIKey of 4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol?
The InChIKey is IYHUBWDDZBUCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S.C14H17N3O2S/c1-11-5-12(2)7-13(6-11)8-18-19-16(10-22-18)15-4-3-14(20)9-17(15)21;1-16-4-6-17(7-5-16)14-15-12(9-20-14)11-3-2-10(18)8-13(11)19/h3-7,9-10,20-21H,8H2,1-2H3;2-3,8-9,18-19H,4-7H2,1H3.
What are the key properties of 4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol?
4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol has a molecular weight of 602.78 g/mol, XLogP of 6.40, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]benzene-1,3-diol;4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzene-1,3-diol is sourced from PubChem (CID 158841601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).