[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

C23H25N3O5S — CID 30255018

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2csc(NCc3ccccc3)n2)cc1OCC
InChIInChI=1S/C23H25N3O5S/c1-3-29-19-11-10-17(12-20(19)30-4-2)25-21(27)14-31-22(28)18-15-32-23(26-18)24-13-16-8-6-5-7-9-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyPBJMTHBQBYAFDM-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.35
Rot. Bonds11

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (PubChem CID 30255018) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
PubChem CID30255018
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2csc(NCc3ccccc3)n2)cc1OCC
InChIInChI=1S/C23H25N3O5S/c1-3-29-19-11-10-17(12-20(19)30-4-2)25-21(27)14-31-22(28)18-15-32-23(26-18)24-13-16-8-6-5-7-9-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyPBJMTHBQBYAFDM-UHFFFAOYSA-N
XLogP4.35
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957336
[2-(4-fluoroanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957347
[2-(3-fluoroanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7953436
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2686821
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 46697258
[2-(3,4-diethoxyanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698271
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 71905011
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485668
(3-fluoro-4-methoxyphenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 55321379
[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 51478485
N-[4-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]butanamide
CID 9356285
[2-(3,4-diethoxyanilino)-2-oxoethyl] 5-sulfamoyl-1,3-thiazole-4-carboxylate
CID 75455901

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (CID 30255018) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is CCOc1ccc(NC(=O)COC(=O)c2csc(NCc3ccccc3)n2)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is PBJMTHBQBYAFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-3-29-19-11-10-17(12-20(19)30-4-2)25-21(27)14-31-22(28)18-15-32-23(26-18)24-13-16-8-6-5-7-9-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 30255018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).