2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride

C13H15ClN2O3S — CID 74895480

IUPAC2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride
SMILESCOc1ccccc1C=C1SC(=O)N(CC[NH3+])C1=O.[Cl-]
InChIInChI=1S/C13H14N2O3S.ClH/c1-18-10-5-3-2-4-9(10)8-11-12(16)15(7-6-14)13(17)19-11;/h2-5,8H,6-7,14H2,1H3;1H
InChIKeyCDNZNDASVLXDAI-UHFFFAOYSA-N
MW314.79 g/mol
LogP-2.02
Rot. Bonds4

About 2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride

2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride (PubChem CID 74895480) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride.

Molecular Properties

Compound Name2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride
PubChem CID74895480
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride
SMILESCOc1ccccc1C=C1SC(=O)N(CC[NH3+])C1=O.[Cl-]
InChIInChI=1S/C13H14N2O3S.ClH/c1-18-10-5-3-2-4-9(10)8-11-12(16)15(7-6-14)13(17)19-11;/h2-5,8H,6-7,14H2,1H3;1H
InChIKeyCDNZNDASVLXDAI-UHFFFAOYSA-N
XLogP-2.02
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 5-2.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione
CID 1416921
2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethylazanium chloride
CID 73449644
3-[(dipropylamino)methyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4028083
tert-butyl 2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490505
(5Z)-3-(2-phenylethyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126014629
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylazanium
CID 3596061
(5E)-5-[(2-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1204596
(5E)-3-(2-aminoethyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 39149094
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 19256116
3-(2-aminoethyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 74869783
[(2S)-butan-2-yl] 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126350254
butyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126344959

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride?
The IUPAC name of 2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride (CID 74895480) is 2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride.
What is the SMILES notation for 2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride?
The canonical SMILES for 2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride is COc1ccccc1C=C1SC(=O)N(CC[NH3+])C1=O.[Cl-].
What is the InChIKey of 2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride?
The InChIKey is CDNZNDASVLXDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S.ClH/c1-18-10-5-3-2-4-9(10)8-11-12(16)15(7-6-14)13(17)19-11;/h2-5,8H,6-7,14H2,1H3;1H.
What are the key properties of 2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride?
2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride has a molecular weight of 314.79 g/mol, XLogP of -2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylazanium chloride is sourced from PubChem (CID 74895480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).