[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate

C22H21NO6S — CID 33119809

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2csc(-c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C22H21NO6S/c1-13(20(24)14-5-8-16(26-2)9-6-14)29-22(25)17-12-30-21(23-17)15-7-10-18(27-3)19(11-15)28-4/h5-13H,1-4H3/t13-/m0/s1
InChIKeyISFDBFSJRAUCAW-ZDUSSCGKSA-N
MW427.48 g/mol
LogP4.26
Rot. Bonds8

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 33119809) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID33119809
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2csc(-c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C22H21NO6S/c1-13(20(24)14-5-8-16(26-2)9-6-14)29-22(25)17-12-30-21(23-17)15-7-10-18(27-3)19(11-15)28-4/h5-13H,1-4H3/t13-/m0/s1
InChIKeyISFDBFSJRAUCAW-ZDUSSCGKSA-N
XLogP4.26
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135820
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46660375
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55442466
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide
CID 82515938
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9136024
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 46659507
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33120915
(5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135231
[(1S)-1-cyanoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135748
2-(3,4-dimethoxyphenyl)-N'-[2-(4-ethoxyphenoxy)propanoyl]-1,3-thiazole-4-carbohydrazide
CID 24503094
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbohydrazide
CID 1478837
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968901

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate (CID 33119809) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate is COc1ccc(C(=O)[C@H](C)OC(=O)c2csc(-c3ccc(OC)c(OC)c3)n2)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ISFDBFSJRAUCAW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-13(20(24)14-5-8-16(26-2)9-6-14)29-22(25)17-12-30-21(23-17)15-7-10-18(27-3)19(11-15)28-4/h5-13H,1-4H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 33119809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).