3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H28N2O4S2 — CID 4971443

IUPAC3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(=S)N(CCCC(=O)N3CCCCC3CCO)C2=O)cc1
InChIInChI=1S/C22H28N2O4S2/c1-28-18-9-7-16(8-10-18)15-19-21(27)24(22(29)30-19)13-4-6-20(26)23-12-3-2-5-17(23)11-14-25/h7-10,15,17,25H,2-6,11-14H2,1H3
InChIKeyBCZCNORUKCXEQJ-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.44
Rot. Bonds8

About 3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4971443) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4971443
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC Name3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(=S)N(CCCC(=O)N3CCCCC3CCO)C2=O)cc1
InChIInChI=1S/C22H28N2O4S2/c1-28-18-9-7-16(8-10-18)15-19-21(27)24(22(29)30-19)13-4-6-20(26)23-12-3-2-5-17(23)11-14-25/h7-10,15,17,25H,2-6,11-14H2,1H3
InChIKeyBCZCNORUKCXEQJ-UHFFFAOYSA-N
XLogP3.44
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.44
H-Bond Donors ≤ 51
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

(5E)-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92946371
(5E)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56730830
(5E)-3-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92946154
5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4899514
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6225301
(5Z)-5-[(4-ethylphenyl)methylidene]-3-[4-[(2R)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40852605
5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4758247
(5Z)-3-[6-(2-ethylpiperidin-1-yl)-6-oxohexyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6203385
(5Z)-5-[(3-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40971413
N-cyclopentyl-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4759107
N-cyclohexyl-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203513
3-(2-hydroxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3537593

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4971443) is 3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(C=C2SC(=S)N(CCCC(=O)N3CCCCC3CCO)C2=O)cc1.
What is the InChIKey of 3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BCZCNORUKCXEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-28-18-9-7-16(8-10-18)15-19-21(27)24(22(29)30-19)13-4-6-20(26)23-12-3-2-5-17(23)11-14-25/h7-10,15,17,25H,2-6,11-14H2,1H3.
What are the key properties of 3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 448.61 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4971443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).