methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate

C15H15NO4S — CID 106696485

IUPACmethyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Cc2cccc(OC)c2)sc1C(C)=O
InChIInChI=1S/C15H15NO4S/c1-9(17)14-13(15(18)20-3)16-12(21-14)8-10-5-4-6-11(7-10)19-2/h4-7H,8H2,1-3H3
InChIKeyLYZTYSLLHYWLQZ-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.73
Rot. Bonds5

About methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 106696485) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID106696485
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Namemethyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Cc2cccc(OC)c2)sc1C(C)=O
InChIInChI=1S/C15H15NO4S/c1-9(17)14-13(15(18)20-3)16-12(21-14)8-10-5-4-6-11(7-10)19-2/h4-7H,8H2,1-3H3
InChIKeyLYZTYSLLHYWLQZ-UHFFFAOYSA-N
XLogP2.73
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 79017484
methyl 5-acetyl-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696459
1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone
CID 64544006
methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696605
methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 113288023
N-[[4-(methoxymethyl)-2-[(3-methoxyphenyl)methyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 114366170
methyl 2-[(3-methoxyphenyl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115424187
methyl 4-chloro-2-[(3-methoxyphenyl)methoxy]-1,3-thiazole-5-carboxylate
CID 60824795
5-[(3-methoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 13272863
methyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate
CID 106696642
methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422892
4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82485941

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate (CID 106696485) is methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Cc2cccc(OC)c2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is LYZTYSLLHYWLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-9(17)14-13(15(18)20-3)16-12(21-14)8-10-5-4-6-11(7-10)19-2/h4-7H,8H2,1-3H3.
What are the key properties of methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).