4-[1-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-4-pyridinylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-5-one

C20H21ClN2OS2 — CID 3273635

IUPAC4-[1-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-4-pyridinylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-5-one
SMILESCCN1C(=S)SC(=O)C1=C1C=C(C)N(CCc2ccc(Cl)cc2)C(C)=C1
InChIInChI=1S/C20H21ClN2OS2/c1-4-22-18(19(24)26-20(22)25)16-11-13(2)23(14(3)12-16)10-9-15-5-7-17(21)8-6-15/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyKNKOWXCMEQQNCF-UHFFFAOYSA-N
MW404.99 g/mol
LogP5.14
Rot. Bonds4

About 4-[1-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-4-pyridinylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-5-one

4-[1-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-4-pyridinylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-5-one (PubChem CID 3273635) has the molecular formula C20H21ClN2OS2 and a molecular weight of 404.99 g/mol. Its IUPAC name is 4-[1-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-4-pyridinylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-5-one.

Molecular Properties

Compound Name4-[1-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-4-pyridinylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-5-one
PubChem CID3273635
Molecular FormulaC20H21ClN2OS2
Molecular Weight404.99 g/mol
Exact Mass404.08
IUPAC Name4-[1-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-4-pyridinylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-5-one
SMILESCCN1C(=S)SC(=O)C1=C1C=C(C)N(CCc2ccc(Cl)cc2)C(C)=C1
InChIInChI=1S/C20H21ClN2OS2/c1-4-22-18(19(24)26-20(22)25)16-11-13(2)23(14(3)12-16)10-9-15-5-7-17(21)8-6-15/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyKNKOWXCMEQQNCF-UHFFFAOYSA-N
XLogP5.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.99
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-4-pyridinylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-5-one?
The IUPAC name of 4-[1-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-4-pyridinylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-5-one (CID 3273635) is 4-[1-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-4-pyridinylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-5-one.
What is the SMILES notation for 4-[1-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-4-pyridinylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-5-one?
The canonical SMILES for 4-[1-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-4-pyridinylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-5-one is CCN1C(=S)SC(=O)C1=C1C=C(C)N(CCc2ccc(Cl)cc2)C(C)=C1.
What is the InChIKey of 4-[1-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-4-pyridinylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-5-one?
The InChIKey is KNKOWXCMEQQNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2OS2/c1-4-22-18(19(24)26-20(22)25)16-11-13(2)23(14(3)12-16)10-9-15-5-7-17(21)8-6-15/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of 4-[1-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-4-pyridinylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-5-one?
4-[1-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-4-pyridinylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-5-one has a molecular weight of 404.99 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-4-pyridinylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-5-one is sourced from PubChem (CID 3273635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).