(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H22ClN3OS2 — CID 21206111

IUPAC(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccccc1N1CCN(CN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)CC1
InChIInChI=1S/C22H22ClN3OS2/c1-16-4-2-3-5-19(16)25-12-10-24(11-13-25)15-26-21(27)20(29-22(26)28)14-17-6-8-18(23)9-7-17/h2-9,14H,10-13,15H2,1H3/b20-14+
InChIKeyNPHGYLAFGFGUKS-XSFVSMFZSA-N
MW444.03 g/mol
LogP4.63
Rot. Bonds4

About (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 21206111) has the molecular formula C22H22ClN3OS2 and a molecular weight of 444.03 g/mol. Its IUPAC name is (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID21206111
Molecular FormulaC22H22ClN3OS2
Molecular Weight444.03 g/mol
Exact Mass443.09
IUPAC Name(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccccc1N1CCN(CN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)CC1
InChIInChI=1S/C22H22ClN3OS2/c1-16-4-2-3-5-19(16)25-12-10-24(11-13-25)15-26-21(27)20(29-22(26)28)14-17-6-8-18(23)9-7-17/h2-9,14H,10-13,15H2,1H3/b20-14+
InChIKeyNPHGYLAFGFGUKS-XSFVSMFZSA-N
XLogP4.63
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.03
LogP ≤ 54.63
H-Bond Donors ≤ 50
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

(5Z)-5-[(4-chlorophenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1348910
5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 1279353
(5Z)-5-[(4-propan-2-ylphenyl)methylidene]-3-(pyrrolidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202035
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046883
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2181127
(5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271882
(5E)-3-(azepan-1-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18529066
(5E)-5-[(4-chlorophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2129794
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2133150
(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 16648576
[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-diethylazanium
CID 7038448
(5E)-5-[(4-fluorophenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205513

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 21206111) is (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccccc1N1CCN(CN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)CC1.
What is the InChIKey of (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NPHGYLAFGFGUKS-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H22ClN3OS2/c1-16-4-2-3-5-19(16)25-12-10-24(11-13-25)15-26-21(27)20(29-22(26)28)14-17-6-8-18(23)9-7-17/h2-9,14H,10-13,15H2,1H3/b20-14+.
What are the key properties of (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 444.03 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 21206111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).