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

C17H22N2O4S — CID 43064010

IUPAC(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)NCC1CCCO1
InChIInChI=1S/C17H22N2O4S/c20-17(18-13-16-3-1-11-23-16)9-6-14-4-7-15(8-5-14)19-10-2-12-24(19,21)22/h4-9,16H,1-3,10-13H2,(H,18,20)/b9-6+
InChIKeyKHJDECUXTGOFLQ-RMKNXTFCSA-N
MW350.44 g/mol
LogP1.53
Rot. Bonds5

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

(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 43064010) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID43064010
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)NCC1CCCO1
InChIInChI=1S/C17H22N2O4S/c20-17(18-13-16-3-1-11-23-16)9-6-14-4-7-15(8-5-14)19-10-2-12-24(19,21)22/h4-9,16H,1-3,10-13H2,(H,18,20)/b9-6+
InChIKeyKHJDECUXTGOFLQ-RMKNXTFCSA-N
XLogP1.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443
(E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 34711316
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94686442
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2336227
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
(E)-3-[4-(methoxymethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 110497183
3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 2792148
(E)-N-[[(2S)-oxolan-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 896790
(E)-N-(1,3-benzothiazol-2-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 55538530
1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-(oxolan-2-ylmethyl)urea
CID 91812706
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 55538902
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 725844

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 43064010) is (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)NCC1CCCO1.
What is the InChIKey of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is KHJDECUXTGOFLQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H22N2O4S/c20-17(18-13-16-3-1-11-23-16)9-6-14-4-7-15(8-5-14)19-10-2-12-24(19,21)22/h4-9,16H,1-3,10-13H2,(H,18,20)/b9-6+.
What are the key properties of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 350.44 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 43064010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).