(5E)-3-(4-chlorophenyl)-5-(dimethylaminomethylidene)-1,1-dioxo-1,3-thiazolidin-4-one

C12H13ClN2O3S — CID 1475325

IUPAC(5E)-3-(4-chlorophenyl)-5-(dimethylaminomethylidene)-1,1-dioxo-1,3-thiazolidin-4-one
SMILESCN(C)/C=C1\C(=O)N(c2ccc(Cl)cc2)CS1(=O)=O
InChIInChI=1S/C12H13ClN2O3S/c1-14(2)7-11-12(16)15(8-19(11,17)18)10-5-3-9(13)4-6-10/h3-7H,8H2,1-2H3/b11-7+
InChIKeyMEJDJOQCUWSAFX-YRNVUSSQSA-N
MW300.77 g/mol
LogP1.46
Rot. Bonds2

About (5E)-3-(4-chlorophenyl)-5-(dimethylaminomethylidene)-1,1-dioxo-1,3-thiazolidin-4-one

(5E)-3-(4-chlorophenyl)-5-(dimethylaminomethylidene)-1,1-dioxo-1,3-thiazolidin-4-one (PubChem CID 1475325) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-(dimethylaminomethylidene)-1,1-dioxo-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(4-chlorophenyl)-5-(dimethylaminomethylidene)-1,1-dioxo-1,3-thiazolidin-4-one
PubChem CID1475325
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name(5E)-3-(4-chlorophenyl)-5-(dimethylaminomethylidene)-1,1-dioxo-1,3-thiazolidin-4-one
SMILESCN(C)/C=C1\C(=O)N(c2ccc(Cl)cc2)CS1(=O)=O
InChIInChI=1S/C12H13ClN2O3S/c1-14(2)7-11-12(16)15(8-19(11,17)18)10-5-3-9(13)4-6-10/h3-7H,8H2,1-2H3/b11-7+
InChIKeyMEJDJOQCUWSAFX-YRNVUSSQSA-N
XLogP1.46
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-chlorophenyl)-5-(dimethylaminomethylidene)-1,1-dioxo-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(4-chlorophenyl)-5-(dimethylaminomethylidene)-1,1-dioxo-1,3-thiazolidin-4-one (CID 1475325) is (5E)-3-(4-chlorophenyl)-5-(dimethylaminomethylidene)-1,1-dioxo-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(4-chlorophenyl)-5-(dimethylaminomethylidene)-1,1-dioxo-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-(dimethylaminomethylidene)-1,1-dioxo-1,3-thiazolidin-4-one is CN(C)/C=C1\C(=O)N(c2ccc(Cl)cc2)CS1(=O)=O.
What is the InChIKey of (5E)-3-(4-chlorophenyl)-5-(dimethylaminomethylidene)-1,1-dioxo-1,3-thiazolidin-4-one?
The InChIKey is MEJDJOQCUWSAFX-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c1-14(2)7-11-12(16)15(8-19(11,17)18)10-5-3-9(13)4-6-10/h3-7H,8H2,1-2H3/b11-7+.
What are the key properties of (5E)-3-(4-chlorophenyl)-5-(dimethylaminomethylidene)-1,1-dioxo-1,3-thiazolidin-4-one?
(5E)-3-(4-chlorophenyl)-5-(dimethylaminomethylidene)-1,1-dioxo-1,3-thiazolidin-4-one has a molecular weight of 300.77 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-chlorophenyl)-5-(dimethylaminomethylidene)-1,1-dioxo-1,3-thiazolidin-4-one is sourced from PubChem (CID 1475325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).