(5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C16H20N2O3S — CID 90234725

IUPAC(5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)COc1ccc(/C=C2/SC(=O)N(CCN)C2=O)cc1
InChIInChI=1S/C16H20N2O3S/c1-11(2)10-21-13-5-3-12(4-6-13)9-14-15(19)18(8-7-17)16(20)22-14/h3-6,9,11H,7-8,10,17H2,1-2H3/b14-9+
InChIKeyATPIDKASHMFTNH-NTEUORMPSA-N
MW320.41 g/mol
LogP2.72
Rot. Bonds6

About (5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 90234725) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is (5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID90234725
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name(5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)COc1ccc(/C=C2/SC(=O)N(CCN)C2=O)cc1
InChIInChI=1S/C16H20N2O3S/c1-11(2)10-21-13-5-3-12(4-6-13)9-14-15(19)18(8-7-17)16(20)22-14/h3-6,9,11H,7-8,10,17H2,1-2H3/b14-9+
InChIKeyATPIDKASHMFTNH-NTEUORMPSA-N
XLogP2.72
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride
CID 21178192
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 5036394
(5Z)-3-(2-aminoethyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2415283
2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 7344939
N-(4-iodophenyl)-2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126348794
N-(4-methoxyphenyl)-2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126170526
(5E)-3-(2-aminoethyl)-5-[(4-propylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 90235754
(5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258601
N-(2-methylphenyl)-2-[5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3954541
2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126379099
3-(2-aminoethyl)-5-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 77055560
2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126363429

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 90234725) is (5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)COc1ccc(/C=C2/SC(=O)N(CCN)C2=O)cc1.
What is the InChIKey of (5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ATPIDKASHMFTNH-NTEUORMPSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-11(2)10-21-13-5-3-12(4-6-13)9-14-15(19)18(8-7-17)16(20)22-14/h3-6,9,11H,7-8,10,17H2,1-2H3/b14-9+.
What are the key properties of (5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 320.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 90234725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).