3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid

C16H19NO3S — CID 43359361

IUPAC3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)c1ccc(/C=C/C(=O)N2CSCC2C(=O)O)cc1
InChIInChI=1S/C16H19NO3S/c1-11(2)13-6-3-12(4-7-13)5-8-15(18)17-10-21-9-14(17)16(19)20/h3-8,11,14H,9-10H2,1-2H3,(H,19,20)/b8-5+
InChIKeyBBBXMHYDOHWWED-VMPITWQZSA-N
MW305.40 g/mol
LogP2.81
Rot. Bonds4

About 3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid

3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359361) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359361
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)c1ccc(/C=C/C(=O)N2CSCC2C(=O)O)cc1
InChIInChI=1S/C16H19NO3S/c1-11(2)13-6-3-12(4-7-13)5-8-15(18)17-10-21-9-14(17)16(19)20/h3-8,11,14H,9-10H2,1-2H3,(H,19,20)/b8-5+
InChIKeyBBBXMHYDOHWWED-VMPITWQZSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359361) is 3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)c1ccc(/C=C/C(=O)N2CSCC2C(=O)O)cc1.
What is the InChIKey of 3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BBBXMHYDOHWWED-VMPITWQZSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11(2)13-6-3-12(4-7-13)5-8-15(18)17-10-21-9-14(17)16(19)20/h3-8,11,14H,9-10H2,1-2H3,(H,19,20)/b8-5+.
What are the key properties of 3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).