(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione

C16H16N2O5S — CID 6123244

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CN1CCOCC1
InChIInChI=1S/C16H16N2O5S/c19-15-14(8-11-1-2-12-13(7-11)23-10-22-12)24-16(20)18(15)9-17-3-5-21-6-4-17/h1-2,7-8H,3-6,9-10H2/b14-8-
InChIKeyBVHUUKAPHDVJOO-ZSOIEALJSA-N
MW348.38 g/mol
LogP1.74
Rot. Bonds3

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 6123244) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID6123244
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CN1CCOCC1
InChIInChI=1S/C16H16N2O5S/c19-15-14(8-11-1-2-12-13(7-11)23-10-22-12)24-16(20)18(15)9-17-3-5-21-6-4-17/h1-2,7-8H,3-6,9-10H2/b14-8-
InChIKeyBVHUUKAPHDVJOO-ZSOIEALJSA-N
XLogP1.74
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.74
H-Bond Donors ≤ 50
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

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668066
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1368759
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 96867168
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6504919
(5Z)-3-(anilinomethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5374584
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione
CID 4645064
5-[(2-fluorophenyl)methylidene]-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 2844306
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 3649915
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 56691826
(5E)-5-(furan-2-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 6182404
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 6123244) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CN1CCOCC1.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is BVHUUKAPHDVJOO-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H16N2O5S/c19-15-14(8-11-1-2-12-13(7-11)23-10-22-12)24-16(20)18(15)9-17-3-5-21-6-4-17/h1-2,7-8H,3-6,9-10H2/b14-8-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 348.38 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6123244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).