3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H21NO2S2 — CID 2859853

IUPAC3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2ccccc2c1C=C1SC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C21H21NO2S2/c1-24-18-12-11-14-7-5-6-10-16(14)17(18)13-19-20(23)22(21(25)26-19)15-8-3-2-4-9-15/h5-7,10-13,15H,2-4,8-9H2,1H3
InChIKeyDPONJJYCCXJZKK-UHFFFAOYSA-N
MW383.54 g/mol
LogP5.38
Rot. Bonds3

About 3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2859853) has the molecular formula C21H21NO2S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2859853
Molecular FormulaC21H21NO2S2
Molecular Weight383.54 g/mol
Exact Mass383.10
IUPAC Name3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2ccccc2c1C=C1SC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C21H21NO2S2/c1-24-18-12-11-14-7-5-6-10-16(14)17(18)13-19-20(23)22(21(25)26-19)15-8-3-2-4-9-15/h5-7,10-13,15H,2-4,8-9H2,1H3
InChIKeyDPONJJYCCXJZKK-UHFFFAOYSA-N
XLogP5.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2859853) is 3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc2ccccc2c1C=C1SC(=S)N(C2CCCCC2)C1=O.
What is the InChIKey of 3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DPONJJYCCXJZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S2/c1-24-18-12-11-14-7-5-6-10-16(14)17(18)13-19-20(23)22(21(25)26-19)15-8-3-2-4-9-15/h5-7,10-13,15H,2-4,8-9H2,1H3.
What are the key properties of 3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 383.54 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2859853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).