4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid

C30H30N2O7S — CID 157121525

IUPAC4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCCOC(=O)CN(Cc1ccc(OC)cc1OC)Cc1nc(-c2ccc(Oc3ccccc3)cc2)sc1C(=O)O
InChIInChI=1S/C30H30N2O7S/c1-4-38-27(33)19-32(17-21-12-15-24(36-2)16-26(21)37-3)18-25-28(30(34)35)40-29(31-25)20-10-13-23(14-11-20)39-22-8-6-5-7-9-22/h5-16H,4,17-19H2,1-3H3,(H,34,35)
InChIKeyQMPKBYYCUHCLKM-UHFFFAOYSA-N
MW562.64 g/mol
LogP5.88
Rot. Bonds13

About 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid

4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 157121525) has the molecular formula C30H30N2O7S and a molecular weight of 562.64 g/mol. Its IUPAC name is 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID157121525
Molecular FormulaC30H30N2O7S
Molecular Weight562.64 g/mol
Exact Mass562.18
IUPAC Name4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCCOC(=O)CN(Cc1ccc(OC)cc1OC)Cc1nc(-c2ccc(Oc3ccccc3)cc2)sc1C(=O)O
InChIInChI=1S/C30H30N2O7S/c1-4-38-27(33)19-32(17-21-12-15-24(36-2)16-26(21)37-3)18-25-28(30(34)35)40-29(31-25)20-10-13-23(14-11-20)39-22-8-6-5-7-9-22/h5-16H,4,17-19H2,1-3H3,(H,34,35)
InChIKeyQMPKBYYCUHCLKM-UHFFFAOYSA-N
XLogP5.88
TPSA107.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid
CID 141190999
4-ethyl-2-[4-(3-methoxyphenoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20987539
ethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate
CID 67531325
ethyl 2-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-hydroxybenzoate
CID 67110496
N-[(2,4-dimethoxyphenyl)methyl]-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 55605894
ethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate
CID 67530941
4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20984956
2-[4-(2-methoxyphenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20984655
methyl 2-[(4-amino-3-pyridinyl)methyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate
CID 139401063
2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 22686061
2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 22684855
2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 82227035

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid (CID 157121525) is 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid is CCOC(=O)CN(Cc1ccc(OC)cc1OC)Cc1nc(-c2ccc(Oc3ccccc3)cc2)sc1C(=O)O.
What is the InChIKey of 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is QMPKBYYCUHCLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7S/c1-4-38-27(33)19-32(17-21-12-15-24(36-2)16-26(21)37-3)18-25-28(30(34)35)40-29(31-25)20-10-13-23(14-11-20)39-22-8-6-5-7-9-22/h5-16H,4,17-19H2,1-3H3,(H,34,35).
What are the key properties of 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid?
4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 562.64 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 157121525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).