ethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate

C13H11NO4S — CID 175364501

IUPACethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(O)c(C=O)c2)cs1
InChIInChI=1S/C13H11NO4S/c1-2-18-13(17)12-14-10(7-19-12)8-3-4-11(16)9(5-8)6-15/h3-7,16H,2H2,1H3
InChIKeyUBFHRBHTEHNDQA-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.50
Rot. Bonds4

About ethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate

ethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate (PubChem CID 175364501) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is ethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
PubChem CID175364501
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Nameethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(O)c(C=O)c2)cs1
InChIInChI=1S/C13H11NO4S/c1-2-18-13(17)12-14-10(7-19-12)8-3-4-11(16)9(5-8)6-15/h3-7,16H,2H2,1H3
InChIKeyUBFHRBHTEHNDQA-UHFFFAOYSA-N
XLogP2.50
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
CID 175364490
ethyl 4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboxylate
CID 46242291
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
ethyl 4-pyridin-3-yl-1,3-thiazole-2-carboxylate;hydrobromide
CID 71756591
ethyl 4-(3-methylthiophen-2-yl)-1,3-thiazole-2-carboxylate
CID 63992032
ethyl 4-thiophen-2-yl-1,3-thiazole-2-carboxylate
CID 22009789
ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate
CID 161224499
ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate
CID 61385361
ethyl 4-(3-chloro-4,5-dimethoxyphenyl)-1,3-thiazole-2-carboxylate
CID 19375962
ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate
CID 126661518
ethyl 4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazole-2-carboxylate
CID 58752264
5-(6-ethoxynaphthalen-2-yl)-2-hydroxybenzaldehyde
CID 122358652

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate (CID 175364501) is ethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2ccc(O)c(C=O)c2)cs1.
What is the InChIKey of ethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate?
The InChIKey is UBFHRBHTEHNDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-2-18-13(17)12-14-10(7-19-12)8-3-4-11(16)9(5-8)6-15/h3-7,16H,2H2,1H3.
What are the key properties of ethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate?
ethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 175364501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).