[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate

C15H17NO4S — CID 2815223

IUPAC[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1nc(-c2ccc(O)c(O)c2)cs1
InChIInChI=1S/C15H17NO4S/c1-15(2,3)14(19)20-7-13-16-10(8-21-13)9-4-5-11(17)12(18)6-9/h4-6,8,17-18H,7H2,1-3H3
InChIKeyCQLXFKNQNACMBP-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.31
Rot. Bonds3

About [4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate

[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 2815223) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is [4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID2815223
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1nc(-c2ccc(O)c(O)c2)cs1
InChIInChI=1S/C15H17NO4S/c1-15(2,3)14(19)20-7-13-16-10(8-21-13)9-4-5-11(17)12(18)6-9/h4-6,8,17-18H,7H2,1-3H3
InChIKeyCQLXFKNQNACMBP-UHFFFAOYSA-N
XLogP3.31
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic Acid
CID 1473790
[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
CID 2814903
4-(2-Phenyl-1,3-thiazol-4-yl)benzene-1,2-diol
CID 884367
4-[2-(4-Hydroxyphenyl)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 787549
2-Methoxy-4-(2-methyl-1,3-thiazol-4-yl)phenol
CID 838952
4-(3,4-Dihydroxyphenyl)-3-methyl-2-(pentylsulfanyl)-1,3-thiazol-3-ium
CID 1959630
[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]methyl pivalate
CID 2814902
4-(2-Methyl-1,3-thiazol-4-yl)benzene-1,2-diol
CID 849783
Ethyl 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 2763629
[2-(3,4-Dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 2079386
4-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]benzene-1,2-diol
CID 169215056
4-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]benzene-1,2-diol
CID 170172462

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate (CID 2815223) is [4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1nc(-c2ccc(O)c(O)c2)cs1.
What is the InChIKey of [4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is CQLXFKNQNACMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-15(2,3)14(19)20-7-13-16-10(8-21-13)9-4-5-11(17)12(18)6-9/h4-6,8,17-18H,7H2,1-3H3.
What are the key properties of [4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?
[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 307.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 2815223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).