(5Z)-5-[(4-methylphenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H22N2O3S2 — CID 1345052

IUPAC(5Z)-5-[(4-methylphenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCOCC3)C2=O)cc1
InChIInChI=1S/C19H22N2O3S2/c1-14-4-6-15(7-5-14)13-16-18(23)21(19(25)26-16)8-2-3-17(22)20-9-11-24-12-10-20/h4-7,13H,2-3,8-12H2,1H3/b16-13-
InChIKeyQJLQQQXNNAMRKN-SSZFMOIBSA-N
MW390.53 g/mol
LogP2.84
Rot. Bonds5

About (5Z)-5-[(4-methylphenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-methylphenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1345052) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (5Z)-5-[(4-methylphenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-methylphenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1345052
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name(5Z)-5-[(4-methylphenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCOCC3)C2=O)cc1
InChIInChI=1S/C19H22N2O3S2/c1-14-4-6-15(7-5-14)13-16-18(23)21(19(25)26-16)8-2-3-17(22)20-9-11-24-12-10-20/h4-7,13H,2-3,8-12H2,1H3/b16-13-
InChIKeyQJLQQQXNNAMRKN-SSZFMOIBSA-N
XLogP2.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.84
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

(E)-5-(4-methylbenzylidene)-3-(3-morpholino-3-oxopropyl)-2-thioxothiazolidin-4-one
CID 1365121
(5Z)-5-(4-ethylbenzylidene)-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-thioxo-1,3-thiazolidin-4-one
CID 1335058
(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1371306
5-Benzylidene-3-(3-morpholin-4-yl-3-oxo-propyl)-2-thioxo-thiazolidin-4-one
CID 1382737
(Z)-5-(4-methylbenzylidene)-3-(3-oxo-3-(piperidin-1-yl)propyl)-2-thioxothiazolidin-4-one
CID 1419152
5-[(4-Methylphenyl)methylene]-3-[3-(4-methylpiperazinyl)-3-oxopropyl]-2-thioxo-1,3-thiazolidin-4-one
CID 1951245
2-[5-(4-Isopropyl-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(3-morpholin-4-yl-propyl)-acetamide
CID 5729202
3-[5-(4-methylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-[3-(4-morpholinyl)propyl]propanamide
CID 5731161
5-Benzylidene-3-(3-oxo-3-piperidin-1-yl-propyl)-2-thioxo-thiazolidin-4-one
CID 5762777
(E)-5-(2-fluorobenzylidene)-3-(3-morpholino-3-oxopropyl)-2-thioxothiazolidin-4-one
CID 7121592
3-[(5E)-5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-[3-(morpholin-4-yl)propyl]propanamide
CID 7390363
(5E)-5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205883

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-methylphenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-methylphenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1345052) is (5Z)-5-[(4-methylphenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-methylphenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-methylphenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCOCC3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-methylphenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QJLQQQXNNAMRKN-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-14-4-6-15(7-5-14)13-16-18(23)21(19(25)26-16)8-2-3-17(22)20-9-11-24-12-10-20/h4-7,13H,2-3,8-12H2,1H3/b16-13-.
What are the key properties of (5Z)-5-[(4-methylphenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-methylphenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 390.53 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methylphenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1345052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).