(2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate

C22H21NO3S — CID 42966150

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCc2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C22H21NO3S/c1-15-8-9-16(2)19(12-15)20(24)10-11-21(25)26-13-18-14-27-22(23-18)17-6-4-3-5-7-17/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyMAWGCRTWKILTLR-UHFFFAOYSA-N
MW379.48 g/mol
LogP5.13
Rot. Bonds7

About (2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate

(2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate (PubChem CID 42966150) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate
PubChem CID42966150
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCc2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C22H21NO3S/c1-15-8-9-16(2)19(12-15)20(24)10-11-21(25)26-13-18-14-27-22(23-18)17-6-4-3-5-7-17/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyMAWGCRTWKILTLR-UHFFFAOYSA-N
XLogP5.13
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate
CID 7197599
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(phenylcarbamoylamino)propanoate
CID 7805466
naphthalen-1-ylmethyl 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7221754
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(2-methoxyphenyl)propanoate
CID 7871098
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776265
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 25035893
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate
CID 4797496
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate
CID 7866284
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 7810063
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-acetamidoacetate
CID 75412679
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate (CID 42966150) is (2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C)c(C(=O)CCC(=O)OCc2csc(-c3ccccc3)n2)c1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The InChIKey is MAWGCRTWKILTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-15-8-9-16(2)19(12-15)20(24)10-11-21(25)26-13-18-14-27-22(23-18)17-6-4-3-5-7-17/h3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate has a molecular weight of 379.48 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 42966150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).