[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C21H18N2O5S — CID 42938587

IUPAC[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1csc(-c2ccco2)n1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H18N2O5S/c1-12(2)17(23-19(24)14-6-3-4-7-15(14)20(23)25)21(26)28-10-13-11-29-18(22-13)16-8-5-9-27-16/h3-9,11-12,17H,10H2,1-2H3
InChIKeyQXPOFLOHLXGHIJ-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.77
Rot. Bonds6

About [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 42938587) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID42938587
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1csc(-c2ccco2)n1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H18N2O5S/c1-12(2)17(23-19(24)14-6-3-4-7-15(14)20(23)25)21(26)28-10-13-11-29-18(22-13)16-8-5-9-27-16/h3-9,11-12,17H,10H2,1-2H3
InChIKeyQXPOFLOHLXGHIJ-UHFFFAOYSA-N
XLogP3.77
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 3-benzamidobutanoate
CID 55529422
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 32738915
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55355936
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 32854126
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate
CID 166192657
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 4-(5-methylpyrazol-1-yl)benzoate
CID 32913848
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 7176378
2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl-propan-2-ylamino]acetamide
CID 86917359
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 32762869
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55529442
(2R)-2-[[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 79009387

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 42938587) is [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)C(C(=O)OCc1csc(-c2ccco2)n1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is QXPOFLOHLXGHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-12(2)17(23-19(24)14-6-3-4-7-15(14)20(23)25)21(26)28-10-13-11-29-18(22-13)16-8-5-9-27-16/h3-9,11-12,17H,10H2,1-2H3.
What are the key properties of [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 410.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 42938587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).