(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide

C16H22N2O3S — CID 134018006

IUPAC(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C16H22N2O3S/c1-13(2)12-17-16(19)9-6-14-4-7-15(8-5-14)18-10-3-11-22(18,20)21/h4-9,13H,3,10-12H2,1-2H3,(H,17,19)/b9-6+
InChIKeyPGQQSOIWAUXGLG-RMKNXTFCSA-N
MW322.43 g/mol
LogP2.01
Rot. Bonds5

About (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide

(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide (PubChem CID 134018006) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide
PubChem CID134018006
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C16H22N2O3S/c1-13(2)12-17-16(19)9-6-14-4-7-15(8-5-14)18-10-3-11-22(18,20)21/h4-9,13H,3,10-12H2,1-2H3,(H,17,19)/b9-6+
InChIKeyPGQQSOIWAUXGLG-RMKNXTFCSA-N
XLogP2.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.01
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 (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide (CID 134018006) is (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide is CC(C)CNC(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is PGQQSOIWAUXGLG-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-13(2)12-17-16(19)9-6-14-4-7-15(8-5-14)18-10-3-11-22(18,20)21/h4-9,13H,3,10-12H2,1-2H3,(H,17,19)/b9-6+.
What are the key properties of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide?
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 322.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 134018006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).