[4-[[2-(cyclopropylmethyl)-1,3-thiazol-4-yl]methyl]phenyl] acetate

C16H17NO2S — CID 119050942

IUPAC[4-[[2-(cyclopropylmethyl)-1,3-thiazol-4-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cc2csc(CC3CC3)n2)cc1
InChIInChI=1S/C16H17NO2S/c1-11(18)19-15-6-4-12(5-7-15)8-14-10-20-16(17-14)9-13-2-3-13/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeyJVOBGUKBAIIZPV-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.61
Rot. Bonds5

About [4-[[2-(cyclopropylmethyl)-1,3-thiazol-4-yl]methyl]phenyl] acetate

[4-[[2-(cyclopropylmethyl)-1,3-thiazol-4-yl]methyl]phenyl] acetate (PubChem CID 119050942) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is [4-[[2-(cyclopropylmethyl)-1,3-thiazol-4-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[2-(cyclopropylmethyl)-1,3-thiazol-4-yl]methyl]phenyl] acetate
PubChem CID119050942
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name[4-[[2-(cyclopropylmethyl)-1,3-thiazol-4-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cc2csc(CC3CC3)n2)cc1
InChIInChI=1S/C16H17NO2S/c1-11(18)19-15-6-4-12(5-7-15)8-14-10-20-16(17-14)9-13-2-3-13/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeyJVOBGUKBAIIZPV-UHFFFAOYSA-N
XLogP3.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]propan-2-one
CID 115089349
1-[2-(thiolan-3-ylmethyl)-1,3-thiazol-4-yl]propan-2-one
CID 115087946
[4-(cyclopropylmethoxy)phenyl] acetate
CID 91264469
[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
CID 158229898
2-(cyclopentylmethyl)-4-(methoxymethyl)-1,3-thiazole
CID 100742041
2-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanol
CID 94268207
1-[2-(pyrrolidin-2-ylmethyl)-1,3-thiazol-4-yl]propan-2-one
CID 115088645
N-methyl-2-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]ethanamine
CID 115088156
1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 115088136
3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid
CID 115088202
4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 116968773
N-cyclopropyl-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 24714431

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(cyclopropylmethyl)-1,3-thiazol-4-yl]methyl]phenyl] acetate?
The IUPAC name of [4-[[2-(cyclopropylmethyl)-1,3-thiazol-4-yl]methyl]phenyl] acetate (CID 119050942) is [4-[[2-(cyclopropylmethyl)-1,3-thiazol-4-yl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[2-(cyclopropylmethyl)-1,3-thiazol-4-yl]methyl]phenyl] acetate?
The canonical SMILES for [4-[[2-(cyclopropylmethyl)-1,3-thiazol-4-yl]methyl]phenyl] acetate is CC(=O)Oc1ccc(Cc2csc(CC3CC3)n2)cc1.
What is the InChIKey of [4-[[2-(cyclopropylmethyl)-1,3-thiazol-4-yl]methyl]phenyl] acetate?
The InChIKey is JVOBGUKBAIIZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11(18)19-15-6-4-12(5-7-15)8-14-10-20-16(17-14)9-13-2-3-13/h4-7,10,13H,2-3,8-9H2,1H3.
What are the key properties of [4-[[2-(cyclopropylmethyl)-1,3-thiazol-4-yl]methyl]phenyl] acetate?
[4-[[2-(cyclopropylmethyl)-1,3-thiazol-4-yl]methyl]phenyl] acetate has a molecular weight of 287.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(cyclopropylmethyl)-1,3-thiazol-4-yl]methyl]phenyl] acetate is sourced from PubChem (CID 119050942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).