(5E)-5-benzylidene-1,3-thiazolidine-2,4-dione;cyclohexanamine

C16H20N2O2S — CID 6447377

IUPAC(5E)-5-benzylidene-1,3-thiazolidine-2,4-dione;cyclohexanamine
SMILESNC1CCCCC1.O=C1NC(=O)/C(=C\c2ccccc2)S1
InChIInChI=1S/C10H7NO2S.C6H13N/c12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6/h1-6H,(H,11,12,13);6H,1-5,7H2/b8-6+;
InChIKeyTZSAMMAYOUSMFL-WVLIHFOGSA-N
MW304.41 g/mol
LogP3.29
Rot. Bonds1

About (5E)-5-benzylidene-1,3-thiazolidine-2,4-dione;cyclohexanamine

(5E)-5-benzylidene-1,3-thiazolidine-2,4-dione;cyclohexanamine (PubChem CID 6447377) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is (5E)-5-benzylidene-1,3-thiazolidine-2,4-dione;cyclohexanamine.

Molecular Properties

Compound Name(5E)-5-benzylidene-1,3-thiazolidine-2,4-dione;cyclohexanamine
PubChem CID6447377
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name(5E)-5-benzylidene-1,3-thiazolidine-2,4-dione;cyclohexanamine
SMILESNC1CCCCC1.O=C1NC(=O)/C(=C\c2ccccc2)S1
InChIInChI=1S/C10H7NO2S.C6H13N/c12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6/h1-6H,(H,11,12,13);6H,1-5,7H2/b8-6+;
InChIKeyTZSAMMAYOUSMFL-WVLIHFOGSA-N
XLogP3.29
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-1,3-thiazolidine-2,4-dione;cyclohexanamine?
The IUPAC name of (5E)-5-benzylidene-1,3-thiazolidine-2,4-dione;cyclohexanamine (CID 6447377) is (5E)-5-benzylidene-1,3-thiazolidine-2,4-dione;cyclohexanamine.
What is the SMILES notation for (5E)-5-benzylidene-1,3-thiazolidine-2,4-dione;cyclohexanamine?
The canonical SMILES for (5E)-5-benzylidene-1,3-thiazolidine-2,4-dione;cyclohexanamine is NC1CCCCC1.O=C1NC(=O)/C(=C\c2ccccc2)S1.
What is the InChIKey of (5E)-5-benzylidene-1,3-thiazolidine-2,4-dione;cyclohexanamine?
The InChIKey is TZSAMMAYOUSMFL-WVLIHFOGSA-N. The full InChI is InChI=1S/C10H7NO2S.C6H13N/c12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6/h1-6H,(H,11,12,13);6H,1-5,7H2/b8-6+;.
What are the key properties of (5E)-5-benzylidene-1,3-thiazolidine-2,4-dione;cyclohexanamine?
(5E)-5-benzylidene-1,3-thiazolidine-2,4-dione;cyclohexanamine has a molecular weight of 304.41 g/mol, XLogP of 3.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-1,3-thiazolidine-2,4-dione;cyclohexanamine is sourced from PubChem (CID 6447377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).