2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid

C27H27NO6S — CID 42729302

IUPAC2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(C2SCC(C(=O)O)N2C(=O)COCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C27H27NO6S/c1-32-24-14-21(12-13-23(24)34-16-20-10-6-3-7-11-20)26-28(22(18-35-26)27(30)31)25(29)17-33-15-19-8-4-2-5-9-19/h2-14,22,26H,15-18H2,1H3,(H,30,31)
InChIKeyNUSKHJYBCVNCIS-UHFFFAOYSA-N
MW493.58 g/mol
LogP4.52
Rot. Bonds10

About 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid

2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 42729302) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID42729302
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(C2SCC(C(=O)O)N2C(=O)COCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C27H27NO6S/c1-32-24-14-21(12-13-23(24)34-16-20-10-6-3-7-11-20)26-28(22(18-35-26)27(30)31)25(29)17-33-15-19-8-4-2-5-9-19/h2-14,22,26H,15-18H2,1H3,(H,30,31)
InChIKeyNUSKHJYBCVNCIS-UHFFFAOYSA-N
XLogP4.52
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729292
3-(cyclobutanecarbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729298
(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7231223
2-(4-phenylmethoxyphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 42728839
2-(3-methoxy-4-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 82228571
3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728854
(2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 7226475
2-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728562
ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate
CID 4266553
2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 4037304
N-benzyl-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42748764
3-[(3,4-dimethoxyphenyl)methyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 3769250

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid (CID 42729302) is 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid is COc1cc(C2SCC(C(=O)O)N2C(=O)COCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NUSKHJYBCVNCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-32-24-14-21(12-13-23(24)34-16-20-10-6-3-7-11-20)26-28(22(18-35-26)27(30)31)25(29)17-33-15-19-8-4-2-5-9-19/h2-14,22,26H,15-18H2,1H3,(H,30,31).
What are the key properties of 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid?
2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 493.58 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 42729302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).