(5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride

C13H14ClN2O3S- — CID 21178192

IUPAC(5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride
SMILESCOc1ccc(/C=C2\SC(=O)N(CCN)C2=O)cc1.[Cl-]
InChIInChI=1S/C13H14N2O3S.ClH/c1-18-10-4-2-9(3-5-10)8-11-12(16)15(7-6-14)13(17)19-11;/h2-5,8H,6-7,14H2,1H3;1H/p-1/b11-8-;
InChIKeyLEDGHOKSFJGTLU-MKFZHGHUSA-M
MW313.79 g/mol
LogP-1.31
Rot. Bonds4

About (5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride

(5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride (PubChem CID 21178192) has the molecular formula C13H14ClN2O3S- and a molecular weight of 313.79 g/mol. Its IUPAC name is (5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride.

Molecular Properties

Compound Name(5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride
PubChem CID21178192
Molecular FormulaC13H14ClN2O3S-
Molecular Weight313.79 g/mol
Exact Mass313.04
IUPAC Name(5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride
SMILESCOc1ccc(/C=C2\SC(=O)N(CCN)C2=O)cc1.[Cl-]
InChIInChI=1S/C13H14N2O3S.ClH/c1-18-10-4-2-9(3-5-10)8-11-12(16)15(7-6-14)13(17)19-11;/h2-5,8H,6-7,14H2,1H3;1H/p-1/b11-8-;
InChIKeyLEDGHOKSFJGTLU-MKFZHGHUSA-M
XLogP-1.31
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 5-1.31
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

(5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90234725
(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046
3-(2-aminoethyl)-5-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 77055560
(5Z)-3-(2-aminoethyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2415283
(5E)-3-(2-aminoethyl)-5-[(4-propylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 90235754
(5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2317784
(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498804
3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 53411496
5-[(4-chlorophenyl)methylidene]-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 3356664
(E)-3-(4-chlorophenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide
CID 2386717
3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 6198769
N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-diphenylacetamide
CID 6255314

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride?
The IUPAC name of (5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride (CID 21178192) is (5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride.
What is the SMILES notation for (5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride?
The canonical SMILES for (5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride is COc1ccc(/C=C2\SC(=O)N(CCN)C2=O)cc1.[Cl-].
What is the InChIKey of (5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride?
The InChIKey is LEDGHOKSFJGTLU-MKFZHGHUSA-M. The full InChI is InChI=1S/C13H14N2O3S.ClH/c1-18-10-4-2-9(3-5-10)8-11-12(16)15(7-6-14)13(17)19-11;/h2-5,8H,6-7,14H2,1H3;1H/p-1/b11-8-;.
What are the key properties of (5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride?
(5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride has a molecular weight of 313.79 g/mol, XLogP of -1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride is sourced from PubChem (CID 21178192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).