[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate

C21H21NO3S2 — CID 7891021

IUPAC[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(C)c1ccc(-c2nc(COC(=O)CCC(=O)c3cccs3)cs2)cc1
InChIInChI=1S/C21H21NO3S2/c1-14(2)15-5-7-16(8-6-15)21-22-17(13-27-21)12-25-20(24)10-9-18(23)19-4-3-11-26-19/h3-8,11,13-14H,9-10,12H2,1-2H3
InChIKeySMPYNPAHZSJCRR-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.70
Rot. Bonds8

About [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate

[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 7891021) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID7891021
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Name[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(C)c1ccc(-c2nc(COC(=O)CCC(=O)c3cccs3)cs2)cc1
InChIInChI=1S/C21H21NO3S2/c1-14(2)15-5-7-16(8-6-15)21-22-17(13-27-21)12-25-20(24)10-9-18(23)19-4-3-11-26-19/h3-8,11,13-14H,9-10,12H2,1-2H3
InChIKeySMPYNPAHZSJCRR-UHFFFAOYSA-N
XLogP5.70
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 7810063
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866808
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8941213
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579793
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7905830
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818773
benzyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2358378
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate
CID 7794310
1-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]propan-2-one
CID 116890237
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate
CID 7197599
(2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42966150
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate
CID 7234387

Frequently Asked Questions

What is the IUPAC name of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate (CID 7891021) is [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate is CC(C)c1ccc(-c2nc(COC(=O)CCC(=O)c3cccs3)cs2)cc1.
What is the InChIKey of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is SMPYNPAHZSJCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-14(2)15-5-7-16(8-6-15)21-22-17(13-27-21)12-25-20(24)10-9-18(23)19-4-3-11-26-19/h3-8,11,13-14H,9-10,12H2,1-2H3.
What are the key properties of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate?
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 399.54 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7891021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).