5-[4-(4-propan-2-yloxyphenyl)butylidene]-1,3-thiazolidine-2,4-dione

C16H19NO3S — CID 57002126

IUPAC5-[4-(4-propan-2-yloxyphenyl)butylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)Oc1ccc(CCCC=C2SC(=O)NC2=O)cc1
InChIInChI=1S/C16H19NO3S/c1-11(2)20-13-9-7-12(8-10-13)5-3-4-6-14-15(18)17-16(19)21-14/h6-11H,3-5H2,1-2H3,(H,17,18,19)
InChIKeyLYSWCYYLCZIFOY-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.66
Rot. Bonds6

About 5-[4-(4-propan-2-yloxyphenyl)butylidene]-1,3-thiazolidine-2,4-dione

5-[4-(4-propan-2-yloxyphenyl)butylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 57002126) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 5-[4-(4-propan-2-yloxyphenyl)butylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[4-(4-propan-2-yloxyphenyl)butylidene]-1,3-thiazolidine-2,4-dione
PubChem CID57002126
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name5-[4-(4-propan-2-yloxyphenyl)butylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)Oc1ccc(CCCC=C2SC(=O)NC2=O)cc1
InChIInChI=1S/C16H19NO3S/c1-11(2)20-13-9-7-12(8-10-13)5-3-4-6-14-15(18)17-16(19)21-14/h6-11H,3-5H2,1-2H3,(H,17,18,19)
InChIKeyLYSWCYYLCZIFOY-UHFFFAOYSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-propan-2-yloxyphenyl)butylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[4-(4-propan-2-yloxyphenyl)butylidene]-1,3-thiazolidine-2,4-dione (CID 57002126) is 5-[4-(4-propan-2-yloxyphenyl)butylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[4-(4-propan-2-yloxyphenyl)butylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[4-(4-propan-2-yloxyphenyl)butylidene]-1,3-thiazolidine-2,4-dione is CC(C)Oc1ccc(CCCC=C2SC(=O)NC2=O)cc1.
What is the InChIKey of 5-[4-(4-propan-2-yloxyphenyl)butylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LYSWCYYLCZIFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11(2)20-13-9-7-12(8-10-13)5-3-4-6-14-15(18)17-16(19)21-14/h6-11H,3-5H2,1-2H3,(H,17,18,19).
What are the key properties of 5-[4-(4-propan-2-yloxyphenyl)butylidene]-1,3-thiazolidine-2,4-dione?
5-[4-(4-propan-2-yloxyphenyl)butylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 305.40 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-propan-2-yloxyphenyl)butylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 57002126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).