(5Z)-3-(2-aminoethyl)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

C13H11ClN2O4S — CID 43328144

IUPAC(5Z)-3-(2-aminoethyl)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESNCCN1C(=O)S/C(=C\c2cc(Cl)c3c(c2)OCO3)C1=O
InChIInChI=1S/C13H11ClN2O4S/c14-8-3-7(4-9-11(8)20-6-19-9)5-10-12(17)16(2-1-15)13(18)21-10/h3-5H,1-2,6,15H2/b10-5-
InChIKeyDBZHEZXNVYPABM-YHYXMXQVSA-N
MW326.76 g/mol
LogP2.06
Rot. Bonds3

About (5Z)-3-(2-aminoethyl)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(2-aminoethyl)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 43328144) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is (5Z)-3-(2-aminoethyl)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(2-aminoethyl)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID43328144
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name(5Z)-3-(2-aminoethyl)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESNCCN1C(=O)S/C(=C\c2cc(Cl)c3c(c2)OCO3)C1=O
InChIInChI=1S/C13H11ClN2O4S/c14-8-3-7(4-9-11(8)20-6-19-9)5-10-12(17)16(2-1-15)13(18)21-10/h3-5H,1-2,6,15H2/b10-5-
InChIKeyDBZHEZXNVYPABM-YHYXMXQVSA-N
XLogP2.06
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 9341123
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53441167
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 53441166
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6504919
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124668472
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668066
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203
(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668018
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 3649915
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124640711
3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 53411496
(5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247719

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-aminoethyl)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(2-aminoethyl)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 43328144) is (5Z)-3-(2-aminoethyl)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(2-aminoethyl)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(2-aminoethyl)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is NCCN1C(=O)S/C(=C\c2cc(Cl)c3c(c2)OCO3)C1=O.
What is the InChIKey of (5Z)-3-(2-aminoethyl)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DBZHEZXNVYPABM-YHYXMXQVSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c14-8-3-7(4-9-11(8)20-6-19-9)5-10-12(17)16(2-1-15)13(18)21-10/h3-5H,1-2,6,15H2/b10-5-.
What are the key properties of (5Z)-3-(2-aminoethyl)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(2-aminoethyl)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 326.76 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-aminoethyl)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 43328144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).