ethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate

C17H19NO5S — CID 51347664

IUPACethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(OCC(C)C)c(OC=O)c2)s1
InChIInChI=1S/C17H19NO5S/c1-4-21-17(20)15-8-18-16(24-15)12-5-6-13(22-9-11(2)3)14(7-12)23-10-19/h5-8,10-11H,4,9H2,1-3H3
InChIKeyCFKNWCYILYNZRN-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.56
Rot. Bonds8

About ethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate

ethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 51347664) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is ethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate
PubChem CID51347664
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Nameethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(OCC(C)C)c(OC=O)c2)s1
InChIInChI=1S/C17H19NO5S/c1-4-21-17(20)15-8-18-16(24-15)12-5-6-13(22-9-11(2)3)14(7-12)23-10-19/h5-8,10-11H,4,9H2,1-3H3
InChIKeyCFKNWCYILYNZRN-UHFFFAOYSA-N
XLogP3.56
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate
CID 22146246
ethyl 2-(3-chloro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylate
CID 68753087
ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate
CID 91155266
ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 54007539
ethyl 2-(2-methylphenyl)-1,3-thiazole-5-carboxylate
CID 91757223
ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 58567961
ethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate
CID 68754952
ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate
CID 68753427
2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine
CID 54588797
ethyl 2-methyl-1,3-thiazole-5-carboxylate
CID 12808791
ethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate
CID 145400595
ethyl 3-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,2-oxazole-5-carboxylate
CID 46897680

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate (CID 51347664) is ethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(OCC(C)C)c(OC=O)c2)s1.
What is the InChIKey of ethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is CFKNWCYILYNZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-4-21-17(20)15-8-18-16(24-15)12-5-6-13(22-9-11(2)3)14(7-12)23-10-19/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate?
ethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 51347664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).