ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate

C31H35NO5S — CID 4266553

IUPACethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(c2ccc(OC)c(OCc3ccccc3)c2)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H35NO5S/c1-6-36-30(34)25-20-38-29(32(25)28(33)22-12-15-24(16-13-22)31(2,3)4)23-14-17-26(35-5)27(18-23)37-19-21-10-8-7-9-11-21/h7-18,25,29H,6,19-20H2,1-5H3
InChIKeyCEWFYTMPTDKSTE-UHFFFAOYSA-N
MW533.69 g/mol
LogP6.39
Rot. Bonds8

About ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate

ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 4266553) has the molecular formula C31H35NO5S and a molecular weight of 533.69 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate
PubChem CID4266553
Molecular FormulaC31H35NO5S
Molecular Weight533.69 g/mol
Exact Mass533.22
IUPAC Nameethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(c2ccc(OC)c(OCc3ccccc3)c2)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H35NO5S/c1-6-36-30(34)25-20-38-29(32(25)28(33)22-12-15-24(16-13-22)31(2,3)4)23-14-17-26(35-5)27(18-23)37-19-21-10-8-7-9-11-21/h7-18,25,29H,6,19-20H2,1-5H3
InChIKeyCEWFYTMPTDKSTE-UHFFFAOYSA-N
XLogP6.39
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate with MolForge

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Related Compounds

3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729292
N-benzyl-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42748764
ethyl 3-(4-bromobenzoyl)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylate
CID 42727849
2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729302
ethyl 2-phenyl-3-[3-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42728521
(4-fluorophenyl)-[(2S)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 93115004
3-(cyclobutanecarbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729298
ethyl 1-[2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 42748769
methyl 3-benzoyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate
CID 42729596
3-(3,4-dimethoxybenzoyl)-2-phenyl-N-propyl-1,3-thiazolidine-4-carboxamide
CID 42744233
ethyl 2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42727802
N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42749107

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate (CID 4266553) is ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate is CCOC(=O)C1CSC(c2ccc(OC)c(OCc3ccccc3)c2)N1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is CEWFYTMPTDKSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5S/c1-6-36-30(34)25-20-38-29(32(25)28(33)22-12-15-24(16-13-22)31(2,3)4)23-14-17-26(35-5)27(18-23)37-19-21-10-8-7-9-11-21/h7-18,25,29H,6,19-20H2,1-5H3.
What are the key properties of ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate?
ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 533.69 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 4266553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).