1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone

C13H13NO2S — CID 64544006

IUPAC1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone
SMILESCOc1cccc(Cc2nc(C(C)=O)cs2)c1
InChIInChI=1S/C13H13NO2S/c1-9(15)12-8-17-13(14-12)7-10-4-3-5-11(6-10)16-2/h3-6,8H,7H2,1-2H3
InChIKeyHTPXEUGGEQCZAS-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.95
Rot. Bonds4

About 1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone

1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone (PubChem CID 64544006) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone
PubChem CID64544006
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone
SMILESCOc1cccc(Cc2nc(C(C)=O)cs2)c1
InChIInChI=1S/C13H13NO2S/c1-9(15)12-8-17-13(14-12)7-10-4-3-5-11(6-10)16-2/h3-6,8H,7H2,1-2H3
InChIKeyHTPXEUGGEQCZAS-UHFFFAOYSA-N
XLogP2.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 103485447
methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696485
2-(aminomethyl)-N-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66377643
2-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]propan-1-amine
CID 115089202
1-[2-(3-methoxy-N-methylanilino)-1,3-thiazol-4-yl]ethanone
CID 64544622
1-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 82295832
1-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 2744803
methyl 2-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 79017484
1-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 82308939
1-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 82304946
(3-methoxyphenyl)methyl 2-amino-1,3-thiazole-4-carboxylate
CID 175547229
1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119754929

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone (CID 64544006) is 1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone is COc1cccc(Cc2nc(C(C)=O)cs2)c1.
What is the InChIKey of 1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone?
The InChIKey is HTPXEUGGEQCZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9(15)12-8-17-13(14-12)7-10-4-3-5-11(6-10)16-2/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone?
1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone has a molecular weight of 247.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 64544006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).