[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate

C27H24N2O5S — CID 55460140

IUPAC[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate
SMILESCOc1ccc(-c2nc(COC(=O)C(NC(=O)c3ccccc3)c3ccccc3)cs2)cc1OC
InChIInChI=1S/C27H24N2O5S/c1-32-22-14-13-20(15-23(22)33-2)26-28-21(17-35-26)16-34-27(31)24(18-9-5-3-6-10-18)29-25(30)19-11-7-4-8-12-19/h3-15,17,24H,16H2,1-2H3,(H,29,30)
InChIKeyMATDKYMNMKAMCX-UHFFFAOYSA-N
MW488.57 g/mol
LogP5.04
Rot. Bonds9

About [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate

[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate (PubChem CID 55460140) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate
PubChem CID55460140
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Name[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate
SMILESCOc1ccc(-c2nc(COC(=O)C(NC(=O)c3ccccc3)c3ccccc3)cs2)cc1OC
InChIInChI=1S/C27H24N2O5S/c1-32-22-14-13-20(15-23(22)33-2)26-28-21(17-35-26)16-34-27(31)24(18-9-5-3-6-10-18)29-25(30)19-11-7-4-8-12-19/h3-15,17,24H,16H2,1-2H3,(H,29,30)
InChIKeyMATDKYMNMKAMCX-UHFFFAOYSA-N
XLogP5.04
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate
CID 55460149
2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid
CID 71949707
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-2-carboxylate
CID 7697717
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866611
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 3-fluorobenzoate
CID 7758579
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 16541990
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate
CID 7785192
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235380
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 51919308
N-benzyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 8713252
(2-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate (CID 55460140) is [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate is COc1ccc(-c2nc(COC(=O)C(NC(=O)c3ccccc3)c3ccccc3)cs2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate?
The InChIKey is MATDKYMNMKAMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-32-22-14-13-20(15-23(22)33-2)26-28-21(17-35-26)16-34-27(31)24(18-9-5-3-6-10-18)29-25(30)19-11-7-4-8-12-19/h3-15,17,24H,16H2,1-2H3,(H,29,30).
What are the key properties of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate?
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate has a molecular weight of 488.57 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate is sourced from PubChem (CID 55460140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).