2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate

C21H31NO3S — CID 4658197

IUPAC2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate
SMILESCC(C)COC(=O)C1CSC(CC(C)C)N1C(=O)CCc1ccccc1
InChIInChI=1S/C21H31NO3S/c1-15(2)12-20-22(18(14-26-20)21(24)25-13-16(3)4)19(23)11-10-17-8-6-5-7-9-17/h5-9,15-16,18,20H,10-14H2,1-4H3
InChIKeyRZMZMUUSVNZDKE-UHFFFAOYSA-N
MW377.55 g/mol
LogP4.13
Rot. Bonds8

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

2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 4658197) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is 2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate
PubChem CID4658197
Molecular FormulaC21H31NO3S
Molecular Weight377.55 g/mol
Exact Mass377.20
IUPAC Name2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate
SMILESCC(C)COC(=O)C1CSC(CC(C)C)N1C(=O)CCc1ccccc1
InChIInChI=1S/C21H31NO3S/c1-15(2)12-20-22(18(14-26-20)21(24)25-13-16(3)4)19(23)11-10-17-8-6-5-7-9-17/h5-9,15-16,18,20H,10-14H2,1-4H3
InChIKeyRZMZMUUSVNZDKE-UHFFFAOYSA-N
XLogP4.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 2-(2-methylpropyl)-3-(2-phenoxyacetyl)-1,3-thiazolidine-4-carboxylate
CID 42745547
2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745545
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 3-(3-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745552
2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809707
3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791346
2-methylpropyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 91728658
butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42745503
2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809698
3-acetyl-2-(2-methylpropyl)-N-(2-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 42744854
2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728675

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate (CID 4658197) is 2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for 2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate is CC(C)COC(=O)C1CSC(CC(C)C)N1C(=O)CCc1ccccc1.
What is the InChIKey of 2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is RZMZMUUSVNZDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-15(2)12-20-22(18(14-26-20)21(24)25-13-16(3)4)19(23)11-10-17-8-6-5-7-9-17/h5-9,15-16,18,20H,10-14H2,1-4H3.
What are the key properties of 2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate?
2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 377.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 4658197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).