2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate

C23H27NO3S — CID 3914027

IUPAC2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCc1ccc(C(=O)N2C(C(=O)OCC(C)C)CSC2c2ccccc2)cc1
InChIInChI=1S/C23H27NO3S/c1-4-17-10-12-18(13-11-17)21(25)24-20(23(26)27-14-16(2)3)15-28-22(24)19-8-6-5-7-9-19/h5-13,16,20,22H,4,14-15H2,1-3H3
InChIKeyOHOWRAHVEQXVHA-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.70
Rot. Bonds6

About 2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate

2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate (PubChem CID 3914027) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
PubChem CID3914027
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCc1ccc(C(=O)N2C(C(=O)OCC(C)C)CSC2c2ccccc2)cc1
InChIInChI=1S/C23H27NO3S/c1-4-17-10-12-18(13-11-17)21(25)24-20(23(26)27-14-16(2)3)15-28-22(24)19-8-6-5-7-9-19/h5-13,16,20,22H,4,14-15H2,1-3H3
InChIKeyOHOWRAHVEQXVHA-UHFFFAOYSA-N
XLogP4.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809698
2-methylpropyl (2R,4R)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809693
2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809690
2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809707
2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42729397
2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 3561416
2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42744591
ethyl (4R)-3-[(2R,4R)-3-benzoyl-2-phenyl-1,3-thiazolidine-4-carbonyl]-1,3-thiazolidine-4-carboxylate
CID 10575784
butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415567
3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728488
butyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415565
ethyl 2-phenyl-3-[3-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42728521

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate (CID 3914027) is 2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for 2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate is CCc1ccc(C(=O)N2C(C(=O)OCC(C)C)CSC2c2ccccc2)cc1.
What is the InChIKey of 2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is OHOWRAHVEQXVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-4-17-10-12-18(13-11-17)21(25)24-20(23(26)27-14-16(2)3)15-28-22(24)19-8-6-5-7-9-19/h5-13,16,20,22H,4,14-15H2,1-3H3.
What are the key properties of 2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 397.54 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 3914027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).