cyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C20H23NO5S2 — CID 1405131

IUPACcyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCOc1ccc(C=C2SC(=S)N(CC(=O)OC3CCCCC3)C2=O)c(OC)c1
InChIInChI=1S/C20H23NO5S2/c1-24-15-9-8-13(16(11-15)25-2)10-17-19(23)21(20(27)28-17)12-18(22)26-14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3
InChIKeyNNNMBNHSIYPAHS-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.78
Rot. Bonds6

About cyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

cyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 1405131) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is cyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID1405131
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Namecyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCOc1ccc(C=C2SC(=S)N(CC(=O)OC3CCCCC3)C2=O)c(OC)c1
InChIInChI=1S/C20H23NO5S2/c1-24-15-9-8-13(16(11-15)25-2)10-17-19(23)21(20(27)28-17)12-18(22)26-14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3
InChIKeyNNNMBNHSIYPAHS-UHFFFAOYSA-N
XLogP3.78
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze cyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate with MolForge

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Related Compounds

ethyl 3-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182672
cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19183088
methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182670
cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19182790
cyclohexyl 2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2793259
cyclohexyl 2-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19183287
ethyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182671
cyclohexyl 2-[(5Z)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19183266
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2164402
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2185799
2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxythiolan-3-yl)acetamide
CID 71964900
2-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 18808327

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of cyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 1405131) is cyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for cyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is COc1ccc(C=C2SC(=S)N(CC(=O)OC3CCCCC3)C2=O)c(OC)c1.
What is the InChIKey of cyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is NNNMBNHSIYPAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-24-15-9-8-13(16(11-15)25-2)10-17-19(23)21(20(27)28-17)12-18(22)26-14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3.
What are the key properties of cyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
cyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 421.54 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1405131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).