4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide

C22H29N3O4S2 — CID 4756939

IUPAC4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide
SMILESCOc1cccc(C=C2SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)c1
InChIInChI=1S/C22H29N3O4S2/c1-28-18-6-2-5-17(15-18)16-19-21(27)25(22(30)31-19)10-3-7-20(26)23-8-4-9-24-11-13-29-14-12-24/h2,5-6,15-16H,3-4,7-14H2,1H3,(H,23,26)
InChIKeyAIQKQFGITUYRIQ-UHFFFAOYSA-N
MW463.63 g/mol
LogP2.52
Rot. Bonds10

About 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide

4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide (PubChem CID 4756939) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide.

Molecular Properties

Compound Name4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide
PubChem CID4756939
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC Name4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide
SMILESCOc1cccc(C=C2SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)c1
InChIInChI=1S/C22H29N3O4S2/c1-28-18-6-2-5-17(15-18)16-19-21(27)25(22(30)31-19)10-3-7-20(26)23-8-4-9-24-11-13-29-14-12-24/h2,5-6,15-16H,3-4,7-14H2,1H3,(H,23,26)
InChIKeyAIQKQFGITUYRIQ-UHFFFAOYSA-N
XLogP2.52
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 7344239
(5E)-5-[(3-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1367866
N-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide
CID 4087571
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3805604
N-(4-hydroxyphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4756839
N-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4892665
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)butanamide
CID 4756831
N-(3,5-dichlorophenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4756881
11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514375
10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429203
methyl 3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19172927
(5Z)-3-(3-hydroxypropyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409250

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide?
The IUPAC name of 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide (CID 4756939) is 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide.
What is the SMILES notation for 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide?
The canonical SMILES for 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide is COc1cccc(C=C2SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)c1.
What is the InChIKey of 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide?
The InChIKey is AIQKQFGITUYRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-28-18-6-2-5-17(15-18)16-19-21(27)25(22(30)31-19)10-3-7-20(26)23-8-4-9-24-11-13-29-14-12-24/h2,5-6,15-16H,3-4,7-14H2,1H3,(H,23,26).
What are the key properties of 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide?
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide has a molecular weight of 463.63 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)butanamide is sourced from PubChem (CID 4756939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).