3-[3-[1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]prop-2-enoic acid

C15H19NO4S — CID 79557559

IUPAC3-[3-[1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]prop-2-enoic acid
SMILESCC1CN(C(C)c2cccc(C=CC(=O)O)c2)S(=O)(=O)C1
InChIInChI=1S/C15H19NO4S/c1-11-9-16(21(19,20)10-11)12(2)14-5-3-4-13(8-14)6-7-15(17)18/h3-8,11-12H,9-10H2,1-2H3,(H,17,18)
InChIKeyQHYXPDVPEDAZRL-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.13
Rot. Bonds4

About 3-[3-[1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]prop-2-enoic acid

3-[3-[1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]prop-2-enoic acid (PubChem CID 79557559) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[3-[1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]prop-2-enoic acid
PubChem CID79557559
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-[3-[1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]prop-2-enoic acid
SMILESCC1CN(C(C)c2cccc(C=CC(=O)O)c2)S(=O)(=O)C1
InChIInChI=1S/C15H19NO4S/c1-11-9-16(21(19,20)10-11)12(2)14-5-3-4-13(8-14)6-7-15(17)18/h3-8,11-12H,9-10H2,1-2H3,(H,17,18)
InChIKeyQHYXPDVPEDAZRL-UHFFFAOYSA-N
XLogP2.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.13
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-[3-[1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]prop-2-enoic acid (CID 79557559) is 3-[3-[1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]prop-2-enoic acid is CC1CN(C(C)c2cccc(C=CC(=O)O)c2)S(=O)(=O)C1.
What is the InChIKey of 3-[3-[1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is QHYXPDVPEDAZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-11-9-16(21(19,20)10-11)12(2)14-5-3-4-13(8-14)6-7-15(17)18/h3-8,11-12H,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-[1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]prop-2-enoic acid?
3-[3-[1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79557559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).