3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid

C14H16N2O4S — CID 76906643

IUPAC3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCC1(CC)CC(=O)N(c2ncc(C=CC(=O)O)s2)C1=O
InChIInChI=1S/C14H16N2O4S/c1-3-14(4-2)7-10(17)16(12(14)20)13-15-8-9(21-13)5-6-11(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyWHLDVLUJZPROSF-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.31
Rot. Bonds5

About 3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid

3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 76906643) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID76906643
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCC1(CC)CC(=O)N(c2ncc(C=CC(=O)O)s2)C1=O
InChIInChI=1S/C14H16N2O4S/c1-3-14(4-2)7-10(17)16(12(14)20)13-15-8-9(21-13)5-6-11(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyWHLDVLUJZPROSF-UHFFFAOYSA-N
XLogP2.31
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 76906643) is 3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid is CCC1(CC)CC(=O)N(c2ncc(C=CC(=O)O)s2)C1=O.
What is the InChIKey of 3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is WHLDVLUJZPROSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-3-14(4-2)7-10(17)16(12(14)20)13-15-8-9(21-13)5-6-11(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 308.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 76906643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).