3-[(E)-2-ethyl-5-fluoro-3-methylpent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid

C12H18FNO3S — CID 142021993

IUPAC3-[(E)-2-ethyl-5-fluoro-3-methylpent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(C(=O)N1CSCC1C(=O)O)C(C)/C=C/F
InChIInChI=1S/C12H18FNO3S/c1-3-9(8(2)4-5-13)11(15)14-7-18-6-10(14)12(16)17/h4-5,8-10H,3,6-7H2,1-2H3,(H,16,17)/b5-4+
InChIKeyWSJFIOYYFMYNEL-SNAWJCMRSA-N
MW275.34 g/mol
LogP2.12
Rot. Bonds5

About 3-[(E)-2-ethyl-5-fluoro-3-methylpent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid

3-[(E)-2-ethyl-5-fluoro-3-methylpent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 142021993) has the molecular formula C12H18FNO3S and a molecular weight of 275.34 g/mol. Its IUPAC name is 3-[(E)-2-ethyl-5-fluoro-3-methylpent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-ethyl-5-fluoro-3-methylpent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID142021993
Molecular FormulaC12H18FNO3S
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name3-[(E)-2-ethyl-5-fluoro-3-methylpent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(C(=O)N1CSCC1C(=O)O)C(C)/C=C/F
InChIInChI=1S/C12H18FNO3S/c1-3-9(8(2)4-5-13)11(15)14-7-18-6-10(14)12(16)17/h4-5,8-10H,3,6-7H2,1-2H3,(H,16,17)/b5-4+
InChIKeyWSJFIOYYFMYNEL-SNAWJCMRSA-N
XLogP2.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-ethyl-5-fluoro-3-methylpent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(E)-2-ethyl-5-fluoro-3-methylpent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid (CID 142021993) is 3-[(E)-2-ethyl-5-fluoro-3-methylpent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-ethyl-5-fluoro-3-methylpent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(E)-2-ethyl-5-fluoro-3-methylpent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid is CCC(C(=O)N1CSCC1C(=O)O)C(C)/C=C/F.
What is the InChIKey of 3-[(E)-2-ethyl-5-fluoro-3-methylpent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WSJFIOYYFMYNEL-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-3-9(8(2)4-5-13)11(15)14-7-18-6-10(14)12(16)17/h4-5,8-10H,3,6-7H2,1-2H3,(H,16,17)/b5-4+.
What are the key properties of 3-[(E)-2-ethyl-5-fluoro-3-methylpent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[(E)-2-ethyl-5-fluoro-3-methylpent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 275.34 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-ethyl-5-fluoro-3-methylpent-4-enoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 142021993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).