propyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate

C24H35NO3S — CID 42729528

IUPACpropyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCOC(=O)C1CSC(c2ccc(C(C)(C)C)cc2)N1C(=O)C1CCCCC1
InChIInChI=1S/C24H35NO3S/c1-5-15-28-23(27)20-16-29-22(18-11-13-19(14-12-18)24(2,3)4)25(20)21(26)17-9-7-6-8-10-17/h11-14,17,20,22H,5-10,15-16H2,1-4H3
InChIKeyPYGPJFATYTWGND-UHFFFAOYSA-N
MW417.62 g/mol
LogP5.46
Rot. Bonds5

About propyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate

propyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 42729528) has the molecular formula C24H35NO3S and a molecular weight of 417.62 g/mol. Its IUPAC name is propyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namepropyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate
PubChem CID42729528
Molecular FormulaC24H35NO3S
Molecular Weight417.62 g/mol
Exact Mass417.23
IUPAC Namepropyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCOC(=O)C1CSC(c2ccc(C(C)(C)C)cc2)N1C(=O)C1CCCCC1
InChIInChI=1S/C24H35NO3S/c1-5-15-28-23(27)20-16-29-22(18-11-13-19(14-12-18)24(2,3)4)25(20)21(26)17-9-7-6-8-10-17/h11-14,17,20,22H,5-10,15-16H2,1-4H3
InChIKeyPYGPJFATYTWGND-UHFFFAOYSA-N
XLogP5.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 3-(cyclohexanecarbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 3401669
propyl (2R,4S)-2-(2-chlorophenyl)-3-(cyclobutanecarbonyl)-1,3-thiazolidine-4-carboxylate
CID 7416813
methyl 3-(cyclobutanecarbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42729218
propyl (2S,4S)-2-cyclohexyl-3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 7249234
propyl (2R,4S)-2-cyclohexyl-3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 7249232
propyl (2R,4R)-2-cyclohexyl-3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 7249231
(2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate
CID 7430050
propyl 2-(3,4-dichlorophenyl)-3-(3-methylbutanoyl)-1,3-thiazolidine-4-carboxylate
CID 42729277
propyl 3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42728427
butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7296605
propyl 2-(3,4-dichlorophenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylate
CID 42729261
butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415567

Frequently Asked Questions

What is the IUPAC name of propyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of propyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate (CID 42729528) is propyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for propyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for propyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate is CCCOC(=O)C1CSC(c2ccc(C(C)(C)C)cc2)N1C(=O)C1CCCCC1.
What is the InChIKey of propyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is PYGPJFATYTWGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3S/c1-5-15-28-23(27)20-16-29-22(18-11-13-19(14-12-18)24(2,3)4)25(20)21(26)17-9-7-6-8-10-17/h11-14,17,20,22H,5-10,15-16H2,1-4H3.
What are the key properties of propyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate?
propyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 417.62 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42729528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).