5,5-bis(2,2-dimethylpentyl)-1,3-thiazolidine-4-carboxylic acid

C18H35NO2S — CID 57025550

IUPAC5,5-bis(2,2-dimethylpentyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC(C)(C)CC1(CC(C)(C)CCC)SCNC1C(=O)O
InChIInChI=1S/C18H35NO2S/c1-7-9-16(3,4)11-18(12-17(5,6)10-8-2)14(15(20)21)19-13-22-18/h14,19H,7-13H2,1-6H3,(H,20,21)
InChIKeyFJIVIBGYCUGQLU-UHFFFAOYSA-N
MW329.55 g/mol
LogP4.91
Rot. Bonds9

About 5,5-bis(2,2-dimethylpentyl)-1,3-thiazolidine-4-carboxylic acid

5,5-bis(2,2-dimethylpentyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 57025550) has the molecular formula C18H35NO2S and a molecular weight of 329.55 g/mol. Its IUPAC name is 5,5-bis(2,2-dimethylpentyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5,5-bis(2,2-dimethylpentyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID57025550
Molecular FormulaC18H35NO2S
Molecular Weight329.55 g/mol
Exact Mass329.24
IUPAC Name5,5-bis(2,2-dimethylpentyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC(C)(C)CC1(CC(C)(C)CCC)SCNC1C(=O)O
InChIInChI=1S/C18H35NO2S/c1-7-9-16(3,4)11-18(12-17(5,6)10-8-2)14(15(20)21)19-13-22-18/h14,19H,7-13H2,1-6H3,(H,20,21)
InChIKeyFJIVIBGYCUGQLU-UHFFFAOYSA-N
XLogP4.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.55
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(2,2-dimethylpentyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 5,5-bis(2,2-dimethylpentyl)-1,3-thiazolidine-4-carboxylic acid (CID 57025550) is 5,5-bis(2,2-dimethylpentyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 5,5-bis(2,2-dimethylpentyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 5,5-bis(2,2-dimethylpentyl)-1,3-thiazolidine-4-carboxylic acid is CCCC(C)(C)CC1(CC(C)(C)CCC)SCNC1C(=O)O.
What is the InChIKey of 5,5-bis(2,2-dimethylpentyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is FJIVIBGYCUGQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO2S/c1-7-9-16(3,4)11-18(12-17(5,6)10-8-2)14(15(20)21)19-13-22-18/h14,19H,7-13H2,1-6H3,(H,20,21).
What are the key properties of 5,5-bis(2,2-dimethylpentyl)-1,3-thiazolidine-4-carboxylic acid?
5,5-bis(2,2-dimethylpentyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 329.55 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(2,2-dimethylpentyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 57025550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).