5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione

C18H13ClN2O4S — CID 3649915

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc3c(c2)OCO3)C(=O)N1CNc1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O4S/c19-12-2-4-13(5-3-12)20-9-21-17(22)16(26-18(21)23)8-11-1-6-14-15(7-11)25-10-24-14/h1-8,20H,9-10H2
InChIKeyHDPQMYIMHNHUKA-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.17
Rot. Bonds4

About 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione

5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3649915) has the molecular formula C18H13ClN2O4S and a molecular weight of 388.83 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID3649915
Molecular FormulaC18H13ClN2O4S
Molecular Weight388.83 g/mol
Exact Mass388.03
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc3c(c2)OCO3)C(=O)N1CNc1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O4S/c19-12-2-4-13(5-3-12)20-9-21-17(22)16(26-18(21)23)8-11-1-6-14-15(7-11)25-10-24-14/h1-8,20H,9-10H2
InChIKeyHDPQMYIMHNHUKA-UHFFFAOYSA-N
XLogP4.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.17
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

(5Z)-3-(anilinomethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5374584
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 56691826
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 4684949
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 4240398
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6504919
(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
2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126239754
6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide
CID 4759321
(2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide
CID 2675673
methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
CID 6076200
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 6123244

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione (CID 3649915) is 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc3c(c2)OCO3)C(=O)N1CNc1ccc(Cl)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is HDPQMYIMHNHUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4S/c19-12-2-4-13(5-3-12)20-9-21-17(22)16(26-18(21)23)8-11-1-6-14-15(7-11)25-10-24-14/h1-8,20H,9-10H2.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione?
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 388.83 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3649915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).