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

C20H24N2O4S2 — CID 92946154

IUPAC(5E)-3-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(CC(=O)N3CCCC[C@@H]3CCO)C2=O)cc1
InChIInChI=1S/C20H24N2O4S2/c1-26-16-7-5-14(6-8-16)12-17-19(25)22(20(27)28-17)13-18(24)21-10-3-2-4-15(21)9-11-23/h5-8,12,15,23H,2-4,9-11,13H2,1H3/b17-12+/t15-/m1/s1
InChIKeyMTBVITPHKYAJGU-YHZJOHHESA-N
MW420.56 g/mol
LogP2.66
Rot. Bonds6

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

(5E)-3-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 92946154) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (5E)-3-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID92946154
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name(5E)-3-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(CC(=O)N3CCCC[C@@H]3CCO)C2=O)cc1
InChIInChI=1S/C20H24N2O4S2/c1-26-16-7-5-14(6-8-16)12-17-19(25)22(20(27)28-17)13-18(24)21-10-3-2-4-15(21)9-11-23/h5-8,12,15,23H,2-4,9-11,13H2,1H3/b17-12+/t15-/m1/s1
InChIKeyMTBVITPHKYAJGU-YHZJOHHESA-N
XLogP2.66
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.66
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
3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4971443
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7559393
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7641030
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
3-(2-hydroxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3537593
(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
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6225721
5-[(4-fluorophenyl)methylidene]-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidine-2,4-dione
CID 4972922
(5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18529066
5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4899514

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (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) is (5E)-3-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2/SC(=S)N(CC(=O)N3CCCC[C@@H]3CCO)C2=O)cc1.
What is the InChIKey of (5E)-3-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MTBVITPHKYAJGU-YHZJOHHESA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-26-16-7-5-14(6-8-16)12-17-19(25)22(20(27)28-17)13-18(24)21-10-3-2-4-15(21)9-11-23/h5-8,12,15,23H,2-4,9-11,13H2,1H3/b17-12+/t15-/m1/s1.
What are the key properties of (5E)-3-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 420.56 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 92946154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).