2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-ol

C17H13NO2S — CID 145326341

IUPAC2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-ol
SMILESCc1cc(C)c2cc(-c3nc4c(O)cccc4s3)oc2c1
InChIInChI=1S/C17H13NO2S/c1-9-6-10(2)11-8-14(20-13(11)7-9)17-18-16-12(19)4-3-5-15(16)21-17/h3-8,19H,1-2H3
InChIKeyPTRNMZNIRGKDNG-UHFFFAOYSA-N
MW295.36 g/mol
LogP5.03
Rot. Bonds1

About 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-ol

2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-ol (PubChem CID 145326341) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-ol
PubChem CID145326341
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC Name2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-ol
SMILESCc1cc(C)c2cc(-c3nc4c(O)cccc4s3)oc2c1
InChIInChI=1S/C17H13NO2S/c1-9-6-10(2)11-8-14(20-13(11)7-9)17-18-16-12(19)4-3-5-15(16)21-17/h3-8,19H,1-2H3
InChIKeyPTRNMZNIRGKDNG-UHFFFAOYSA-N
XLogP5.03
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.36
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,6-dimethyl-1-benzofuran-2-yl)-4,7-dimethyl-1,3-benzothiazole
CID 135196387
4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid
CID 129146584
2-[4-(trideuteriomethyl)phenyl]-1,3-benzothiazol-4-ol
CID 10824205
2-bromo-1,3-benzothiazol-4-ol
CID 73012532
2-(4-aminophenyl)-1,3-benzothiazol-4-ol
CID 10752678
2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazole-4,7-diol;1-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxy-1,3-benzothiazol-7-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxy-1,3-benzothiazol-4-yl] 1-O-(2-prop-2-enoyloxypropyl) butanedioate;4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoic acid;4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid
CID 157147589
4,7-dimethyl-2-(4-methyl-1-benzofuran-2-yl)-5,6-dihydro-1,3-benzothiazole
CID 142318793
6,8-dimethylphenazin-1-ol
CID 137281639
4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole
CID 95910467
5,7-dimethylnaphthalen-1-ol
CID 599056
4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-(4-hydroxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 134463769
N-(4-methyl-1,3-benzothiazol-2-yl)-5-[(2,4,6-trimethylphenyl)methyl]furan-2-carboxamide
CID 21048030

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-ol?
The IUPAC name of 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-ol (CID 145326341) is 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-ol is Cc1cc(C)c2cc(-c3nc4c(O)cccc4s3)oc2c1.
What is the InChIKey of 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-ol?
The InChIKey is PTRNMZNIRGKDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S/c1-9-6-10(2)11-8-14(20-13(11)7-9)17-18-16-12(19)4-3-5-15(16)21-17/h3-8,19H,1-2H3.
What are the key properties of 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-ol?
2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-ol has a molecular weight of 295.36 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-ol is sourced from PubChem (CID 145326341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).