2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylic acid

C17H29NO3S — CID 42728697

IUPAC2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCC(=O)N1C(C(=O)O)CSC1C1CCCCC1
InChIInChI=1S/C17H29NO3S/c1-2-3-4-8-11-15(19)18-14(17(20)21)12-22-16(18)13-9-6-5-7-10-13/h13-14,16H,2-12H2,1H3,(H,20,21)
InChIKeyGHVUCPMKMAGQTL-UHFFFAOYSA-N
MW327.49 g/mol
LogP3.89
Rot. Bonds7

About 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylic acid

2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 42728697) has the molecular formula C17H29NO3S and a molecular weight of 327.49 g/mol. Its IUPAC name is 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID42728697
Molecular FormulaC17H29NO3S
Molecular Weight327.49 g/mol
Exact Mass327.19
IUPAC Name2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCC(=O)N1C(C(=O)O)CSC1C1CCCCC1
InChIInChI=1S/C17H29NO3S/c1-2-3-4-8-11-15(19)18-14(17(20)21)12-22-16(18)13-9-6-5-7-10-13/h13-14,16H,2-12H2,1H3,(H,20,21)
InChIKeyGHVUCPMKMAGQTL-UHFFFAOYSA-N
XLogP3.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylic acid (CID 42728697) is 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylic acid is CCCCCCC(=O)N1C(C(=O)O)CSC1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GHVUCPMKMAGQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3S/c1-2-3-4-8-11-15(19)18-14(17(20)21)12-22-16(18)13-9-6-5-7-10-13/h13-14,16H,2-12H2,1H3,(H,20,21).
What are the key properties of 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylic acid?
2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 327.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 42728697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).