(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(2S)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H23ClN2O3S2 — CID 40986706

IUPAC(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(2S)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@@H](C(=O)N1CCCC[C@H]1CCO)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C20H23ClN2O3S2/c1-13(18(25)22-10-3-2-4-16(22)9-11-24)23-19(26)17(28-20(23)27)12-14-5-7-15(21)8-6-14/h5-8,12-13,16,24H,2-4,9-11H2,1H3/b17-12-/t13-,16-/m0/s1
InChIKeyDJVIYPBCLKBNMV-GIRDLMQZSA-N
MW439.00 g/mol
LogP3.69
Rot. Bonds5

About (5Z)-5-[(4-chlorophenyl)methylidene]-3-[(2S)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(2S)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 40986706) has the molecular formula C20H23ClN2O3S2 and a molecular weight of 439.00 g/mol. Its IUPAC name is (5Z)-5-[(4-chlorophenyl)methylidene]-3-[(2S)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(2S)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID40986706
Molecular FormulaC20H23ClN2O3S2
Molecular Weight439.00 g/mol
Exact Mass438.08
IUPAC Name(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(2S)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@@H](C(=O)N1CCCC[C@H]1CCO)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C20H23ClN2O3S2/c1-13(18(25)22-10-3-2-4-16(22)9-11-24)23-19(26)17(28-20(23)27)12-14-5-7-15(21)8-6-14/h5-8,12-13,16,24H,2-4,9-11H2,1H3/b17-12-/t13-,16-/m0/s1
InChIKeyDJVIYPBCLKBNMV-GIRDLMQZSA-N
XLogP3.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid
CID 4972187
5-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 4900204
(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
(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-chlorophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2140429
6-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 16631761
(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
(2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
CID 7655470
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6225721
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-3-[(2S)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-3-[(2S)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 40986706) is (5Z)-5-[(4-chlorophenyl)methylidene]-3-[(2S)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-chlorophenyl)methylidene]-3-[(2S)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-chlorophenyl)methylidene]-3-[(2S)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is C[C@@H](C(=O)N1CCCC[C@H]1CCO)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S.
What is the InChIKey of (5Z)-5-[(4-chlorophenyl)methylidene]-3-[(2S)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DJVIYPBCLKBNMV-GIRDLMQZSA-N. The full InChI is InChI=1S/C20H23ClN2O3S2/c1-13(18(25)22-10-3-2-4-16(22)9-11-24)23-19(26)17(28-20(23)27)12-14-5-7-15(21)8-6-14/h5-8,12-13,16,24H,2-4,9-11H2,1H3/b17-12-/t13-,16-/m0/s1.
What are the key properties of (5Z)-5-[(4-chlorophenyl)methylidene]-3-[(2S)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(2S)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 439.00 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-chlorophenyl)methylidene]-3-[(2S)-1-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 40986706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).