5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-4-sulfanylidene-1,3-thiazolidin-2-one

C18H20N2O3S2 — CID 1242830

IUPAC5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C(CCCN1C(=O)SC(=Cc2ccccc2)C1=S)N1CCOCC1
InChIInChI=1S/C18H20N2O3S2/c21-16(19-9-11-23-12-10-19)7-4-8-20-17(24)15(25-18(20)22)13-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2
InChIKeyCOBDLPXRVVFIAP-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.16
Rot. Bonds5

About 5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-4-sulfanylidene-1,3-thiazolidin-2-one

5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 1242830) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-4-sulfanylidene-1,3-thiazolidin-2-one
PubChem CID1242830
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C(CCCN1C(=O)SC(=Cc2ccccc2)C1=S)N1CCOCC1
InChIInChI=1S/C18H20N2O3S2/c21-16(19-9-11-23-12-10-19)7-4-8-20-17(24)15(25-18(20)22)13-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2
InChIKeyCOBDLPXRVVFIAP-UHFFFAOYSA-N
XLogP3.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-(furan-2-ylmethylidene)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4759920
(5Z)-5-benzylidene-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-thiazol-4-one
CID 6309972
5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 2930007
5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 1382702
3-[4-(5-benzylidene-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate
CID 3524630
4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1232215
2-(6-morpholin-4-yl-6-oxohexyl)isoindole-1,3-dione
CID 3620620
5-cinnamylidene-3-[4-[4-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4760309
methyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 1382718
5-[(2-chlorophenyl)methylidene]-3-[4-[4-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3919348
(5E)-5-[(3-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1367866
(5E)-5-[(2-bromophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664015

Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-4-sulfanylidene-1,3-thiazolidin-2-one?
The IUPAC name of 5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-4-sulfanylidene-1,3-thiazolidin-2-one (CID 1242830) is 5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-4-sulfanylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for 5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-4-sulfanylidene-1,3-thiazolidin-2-one?
The canonical SMILES for 5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-4-sulfanylidene-1,3-thiazolidin-2-one is O=C(CCCN1C(=O)SC(=Cc2ccccc2)C1=S)N1CCOCC1.
What is the InChIKey of 5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-4-sulfanylidene-1,3-thiazolidin-2-one?
The InChIKey is COBDLPXRVVFIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c21-16(19-9-11-23-12-10-19)7-4-8-20-17(24)15(25-18(20)22)13-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2.
What are the key properties of 5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-4-sulfanylidene-1,3-thiazolidin-2-one?
5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 376.50 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 1242830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).