(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H28N2O4S2 — CID 6202695

IUPAC(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1OC
InChIInChI=1S/C26H28N2O4S2/c1-31-21-9-8-20(15-22(21)32-2)16-23-25(30)28(26(33)34-23)17-24(29)27-12-10-19(11-13-27)14-18-6-4-3-5-7-18/h3-9,15-16,19H,10-14,17H2,1-2H3/b23-16-
InChIKeyKNZGCOWLVINGIE-KQWNVCNZSA-N
MW496.65 g/mol
LogP4.39
Rot. Bonds7

About (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6202695) has the molecular formula C26H28N2O4S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6202695
Molecular FormulaC26H28N2O4S2
Molecular Weight496.65 g/mol
Exact Mass496.15
IUPAC Name(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1OC
InChIInChI=1S/C26H28N2O4S2/c1-31-21-9-8-20(15-22(21)32-2)16-23-25(30)28(26(33)34-23)17-24(29)27-12-10-19(11-13-27)14-18-6-4-3-5-7-18/h3-9,15-16,19H,10-14,17H2,1-2H3/b23-16-
InChIKeyKNZGCOWLVINGIE-KQWNVCNZSA-N
XLogP4.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344084
(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350093
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 1346406
5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3378349
2-[(5E)-5-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18773913
6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4155224
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6203694
5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4759353
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664145
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide
CID 1206074
2-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1404789

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6202695) is (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1OC.
What is the InChIKey of (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KNZGCOWLVINGIE-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H28N2O4S2/c1-31-21-9-8-20(15-22(21)32-2)16-23-25(30)28(26(33)34-23)17-24(29)27-12-10-19(11-13-27)14-18-6-4-3-5-7-18/h3-9,15-16,19H,10-14,17H2,1-2H3/b23-16-.
What are the key properties of (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 496.65 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6202695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).