2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxypropyl)acetamide

C16H20N2O4S — CID 43826283

IUPAC2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxypropyl)acetamide
SMILESCCc1ccc(N2C(=O)SC(CC(=O)NCCCO)C2=O)cc1
InChIInChI=1S/C16H20N2O4S/c1-2-11-4-6-12(7-5-11)18-15(21)13(23-16(18)22)10-14(20)17-8-3-9-19/h4-7,13,19H,2-3,8-10H2,1H3,(H,17,20)
InChIKeyBRYDXQWKLMLQRZ-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.71
Rot. Bonds7

About 2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxypropyl)acetamide

2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxypropyl)acetamide (PubChem CID 43826283) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxypropyl)acetamide
PubChem CID43826283
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxypropyl)acetamide
SMILESCCc1ccc(N2C(=O)SC(CC(=O)NCCCO)C2=O)cc1
InChIInChI=1S/C16H20N2O4S/c1-2-11-4-6-12(7-5-11)18-15(21)13(23-16(18)22)10-14(20)17-8-3-9-19/h4-7,13,19H,2-3,8-10H2,1H3,(H,17,20)
InChIKeyBRYDXQWKLMLQRZ-UHFFFAOYSA-N
XLogP1.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxypropyl)acetamide?
The IUPAC name of 2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxypropyl)acetamide (CID 43826283) is 2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxypropyl)acetamide.
What is the SMILES notation for 2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxypropyl)acetamide?
The canonical SMILES for 2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxypropyl)acetamide is CCc1ccc(N2C(=O)SC(CC(=O)NCCCO)C2=O)cc1.
What is the InChIKey of 2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxypropyl)acetamide?
The InChIKey is BRYDXQWKLMLQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-2-11-4-6-12(7-5-11)18-15(21)13(23-16(18)22)10-14(20)17-8-3-9-19/h4-7,13,19H,2-3,8-10H2,1H3,(H,17,20).
What are the key properties of 2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxypropyl)acetamide?
2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxypropyl)acetamide has a molecular weight of 336.41 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxypropyl)acetamide is sourced from PubChem (CID 43826283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).