4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol

C15H19NO4S — CID 79556366

IUPAC4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol
SMILESCOc1ccc(C#CCCO)cc1N1CC(C)CS1(=O)=O
InChIInChI=1S/C15H19NO4S/c1-12-10-16(21(18,19)11-12)14-9-13(5-3-4-8-17)6-7-15(14)20-2/h6-7,9,12,17H,4,8,10-11H2,1-2H3
InChIKeyBIJDDSCAQKUGRO-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.22
Rot. Bonds3

About 4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol

4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol (PubChem CID 79556366) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol
PubChem CID79556366
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol
SMILESCOc1ccc(C#CCCO)cc1N1CC(C)CS1(=O)=O
InChIInChI=1S/C15H19NO4S/c1-12-10-16(21(18,19)11-12)14-9-13(5-3-4-8-17)6-7-15(14)20-2/h6-7,9,12,17H,4,8,10-11H2,1-2H3
InChIKeyBIJDDSCAQKUGRO-UHFFFAOYSA-N
XLogP1.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol (CID 79556366) is 4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol is COc1ccc(C#CCCO)cc1N1CC(C)CS1(=O)=O.
What is the InChIKey of 4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol?
The InChIKey is BIJDDSCAQKUGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-12-10-16(21(18,19)11-12)14-9-13(5-3-4-8-17)6-7-15(14)20-2/h6-7,9,12,17H,4,8,10-11H2,1-2H3.
What are the key properties of 4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol?
4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol has a molecular weight of 309.39 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 79556366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).