3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide

C20H25N3O3S2 — CID 7390363

IUPAC3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide
SMILESO=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)NCCCN1CCOCC1
InChIInChI=1S/C20H25N3O3S2/c24-18(21-8-4-9-22-11-13-26-14-12-22)7-10-23-19(25)17(28-20(23)27)15-16-5-2-1-3-6-16/h1-3,5-6,15H,4,7-14H2,(H,21,24)/b17-15+
InChIKeyVXMOKXBJRMKILQ-BMRADRMJSA-N
MW419.57 g/mol
LogP2.12
Rot. Bonds8

About 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide

3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 7390363) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

Compound Name3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide
PubChem CID7390363
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC Name3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide
SMILESO=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)NCCCN1CCOCC1
InChIInChI=1S/C20H25N3O3S2/c24-18(21-8-4-9-22-11-13-26-14-12-22)7-10-23-19(25)17(28-20(23)27)15-16-5-2-1-3-6-16/h1-3,5-6,15H,4,7-14H2,(H,21,24)/b17-15+
InChIKeyVXMOKXBJRMKILQ-BMRADRMJSA-N
XLogP2.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide?
The IUPAC name of 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide (CID 7390363) is 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide.
What is the SMILES notation for 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide?
The canonical SMILES for 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide is O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)NCCCN1CCOCC1.
What is the InChIKey of 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide?
The InChIKey is VXMOKXBJRMKILQ-BMRADRMJSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c24-18(21-8-4-9-22-11-13-26-14-12-22)7-10-23-19(25)17(28-20(23)27)15-16-5-2-1-3-6-16/h1-3,5-6,15H,4,7-14H2,(H,21,24)/b17-15+.
What are the key properties of 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide?
3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 419.57 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 7390363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).