ethyl 3-[4-(2-anilino-1,3-thiazol-4-yl)phenoxy]-2,2-dimethylpropanoate

C22H24N2O3S — CID 59117283

IUPACethyl 3-[4-(2-anilino-1,3-thiazol-4-yl)phenoxy]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)COc1ccc(-c2csc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H24N2O3S/c1-4-26-20(25)22(2,3)15-27-18-12-10-16(11-13-18)19-14-28-21(24-19)23-17-8-6-5-7-9-17/h5-14H,4,15H2,1-3H3,(H,23,24)
InChIKeyVFAINFQMDJGXQX-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.52
Rot. Bonds8

About ethyl 3-[4-(2-anilino-1,3-thiazol-4-yl)phenoxy]-2,2-dimethylpropanoate

ethyl 3-[4-(2-anilino-1,3-thiazol-4-yl)phenoxy]-2,2-dimethylpropanoate (PubChem CID 59117283) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is ethyl 3-[4-(2-anilino-1,3-thiazol-4-yl)phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-anilino-1,3-thiazol-4-yl)phenoxy]-2,2-dimethylpropanoate
PubChem CID59117283
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Nameethyl 3-[4-(2-anilino-1,3-thiazol-4-yl)phenoxy]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)COc1ccc(-c2csc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H24N2O3S/c1-4-26-20(25)22(2,3)15-27-18-12-10-16(11-13-18)19-14-28-21(24-19)23-17-8-6-5-7-9-17/h5-14H,4,15H2,1-3H3,(H,23,24)
InChIKeyVFAINFQMDJGXQX-UHFFFAOYSA-N
XLogP5.52
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-[2-(4-methylanilino)-1,3-thiazol-4-yl]phenoxy]acetate
CID 3074896
N-[4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]phenyl]propanamide
CID 3891823
4-(4-aminophenyl)-N-(4-ethoxyphenyl)-1,3-thiazol-2-amine
CID 13155729
N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]propanamide;hydrochloride
CID 42914899
N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]butanamide
CID 935726
ethyl 2-[[3-(2-anilino-1,3-thiazol-4-yl)phenyl]carbamoylamino]acetate
CID 42764224
4-[4-[(4-bromophenyl)methoxy]phenyl]-N-phenyl-1,3-thiazol-2-amine
CID 3100458
N-(4-ethoxyphenyl)-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
CID 23889663
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
N-(4-methylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-amine
CID 2255838
2-(4-tert-butylphenoxy)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19178615

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-anilino-1,3-thiazol-4-yl)phenoxy]-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[4-(2-anilino-1,3-thiazol-4-yl)phenoxy]-2,2-dimethylpropanoate (CID 59117283) is ethyl 3-[4-(2-anilino-1,3-thiazol-4-yl)phenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[4-(2-anilino-1,3-thiazol-4-yl)phenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[4-(2-anilino-1,3-thiazol-4-yl)phenoxy]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)COc1ccc(-c2csc(Nc3ccccc3)n2)cc1.
What is the InChIKey of ethyl 3-[4-(2-anilino-1,3-thiazol-4-yl)phenoxy]-2,2-dimethylpropanoate?
The InChIKey is VFAINFQMDJGXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-4-26-20(25)22(2,3)15-27-18-12-10-16(11-13-18)19-14-28-21(24-19)23-17-8-6-5-7-9-17/h5-14H,4,15H2,1-3H3,(H,23,24).
What are the key properties of ethyl 3-[4-(2-anilino-1,3-thiazol-4-yl)phenoxy]-2,2-dimethylpropanoate?
ethyl 3-[4-(2-anilino-1,3-thiazol-4-yl)phenoxy]-2,2-dimethylpropanoate has a molecular weight of 396.51 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-anilino-1,3-thiazol-4-yl)phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 59117283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).