3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride

C15H19ClN2O5S — CID 53411496

IUPAC3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCOc1cc(C=C2SC(=O)N(CCN)C2=O)cc(OC)c1OC.Cl
InChIInChI=1S/C15H18N2O5S.ClH/c1-20-10-6-9(7-11(21-2)13(10)22-3)8-12-14(18)17(5-4-16)15(19)23-12;/h6-8H,4-5,16H2,1-3H3;1H
InChIKeyPMQBTKJPBIACTH-UHFFFAOYSA-N
MW374.85 g/mol
LogP2.13
Rot. Bonds6

About 3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride

3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 53411496) has the molecular formula C15H19ClN2O5S and a molecular weight of 374.85 g/mol. Its IUPAC name is 3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID53411496
Molecular FormulaC15H19ClN2O5S
Molecular Weight374.85 g/mol
Exact Mass374.07
IUPAC Name3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCOc1cc(C=C2SC(=O)N(CCN)C2=O)cc(OC)c1OC.Cl
InChIInChI=1S/C15H18N2O5S.ClH/c1-20-10-6-9(7-11(21-2)13(10)22-3)8-12-14(18)17(5-4-16)15(19)23-12;/h6-8H,4-5,16H2,1-3H3;1H
InChIKeyPMQBTKJPBIACTH-UHFFFAOYSA-N
XLogP2.13
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethylazanium chloride
CID 73449644
3-(3-methoxypropyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4215469
(5Z)-3-(hydroxymethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1240601
3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2899189
3-(2-aminoethyl)-5-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 77055560
3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498743
(5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride
CID 21178192
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220746
N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-fluorobenzamide
CID 2397564
3-(2-methoxyethyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2913769
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide
CID 6214237
(5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667238

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of 3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 53411496) is 3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is COc1cc(C=C2SC(=O)N(CCN)C2=O)cc(OC)c1OC.Cl.
What is the InChIKey of 3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is PMQBTKJPBIACTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S.ClH/c1-20-10-6-9(7-11(21-2)13(10)22-3)8-12-14(18)17(5-4-16)15(19)23-12;/h6-8H,4-5,16H2,1-3H3;1H.
What are the key properties of 3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?
3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 374.85 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 53411496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).