5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid

C25H24N2O5S — CID 3809856

IUPAC5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
SMILESCOc1ccc(Cn2c(-c3csc(COc4ccc(OC)cc4)n3)cc(C(=O)O)c2C)cc1
InChIInChI=1S/C25H24N2O5S/c1-16-21(25(28)29)12-23(27(16)13-17-4-6-18(30-2)7-5-17)22-15-33-24(26-22)14-32-20-10-8-19(31-3)9-11-20/h4-12,15H,13-14H2,1-3H3,(H,28,29)
InChIKeySBABSLJZHIBAOV-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.26
Rot. Bonds9

About 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid

5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid (PubChem CID 3809856) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
PubChem CID3809856
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
SMILESCOc1ccc(Cn2c(-c3csc(COc4ccc(OC)cc4)n3)cc(C(=O)O)c2C)cc1
InChIInChI=1S/C25H24N2O5S/c1-16-21(25(28)29)12-23(27(16)13-17-4-6-18(30-2)7-5-17)22-15-33-24(26-22)14-32-20-10-8-19(31-3)9-11-20/h4-12,15H,13-14H2,1-3H3,(H,28,29)
InChIKeySBABSLJZHIBAOV-UHFFFAOYSA-N
XLogP5.26
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid
CID 3853725
5-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
CID 3434581
N-[2-(cyclohexen-1-yl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3867094
N-butan-2-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide
CID 3524683
N-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3854642
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]pyrrole-3-carboxylic acid
CID 3833542
N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3728415
5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 4204596
1-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3871027
N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740352
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3565861
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740388

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid?
The IUPAC name of 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid (CID 3809856) is 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid is COc1ccc(Cn2c(-c3csc(COc4ccc(OC)cc4)n3)cc(C(=O)O)c2C)cc1.
What is the InChIKey of 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid?
The InChIKey is SBABSLJZHIBAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-16-21(25(28)29)12-23(27(16)13-17-4-6-18(30-2)7-5-17)22-15-33-24(26-22)14-32-20-10-8-19(31-3)9-11-20/h4-12,15H,13-14H2,1-3H3,(H,28,29).
What are the key properties of 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid?
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid has a molecular weight of 464.54 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 3809856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).