4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide

C20H17F2N3O3S2 — CID 2313778

IUPAC4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide
SMILESO=C(CCCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)Nc1cccnc1
InChIInChI=1S/C20H17F2N3O3S2/c21-19(22)28-15-7-2-1-5-13(15)11-16-18(27)25(20(29)30-16)10-4-8-17(26)24-14-6-3-9-23-12-14/h1-3,5-7,9,11-12,19H,4,8,10H2,(H,24,26)/b16-11-
InChIKeySIDJXJGZXANCIW-WJDWOHSUSA-N
MW449.50 g/mol
LogP4.30
Rot. Bonds8

About 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide

4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide (PubChem CID 2313778) has the molecular formula C20H17F2N3O3S2 and a molecular weight of 449.50 g/mol. Its IUPAC name is 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide.

Molecular Properties

Compound Name4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide
PubChem CID2313778
Molecular FormulaC20H17F2N3O3S2
Molecular Weight449.50 g/mol
Exact Mass449.07
IUPAC Name4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide
SMILESO=C(CCCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)Nc1cccnc1
InChIInChI=1S/C20H17F2N3O3S2/c21-19(22)28-15-7-2-1-5-13(15)11-16-18(27)25(20(29)30-16)10-4-8-17(26)24-14-6-3-9-23-12-14/h1-3,5-7,9,11-12,19H,4,8,10H2,(H,24,26)/b16-11-
InChIKeySIDJXJGZXANCIW-WJDWOHSUSA-N
XLogP4.30
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide?
The IUPAC name of 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide (CID 2313778) is 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide.
What is the SMILES notation for 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide?
The canonical SMILES for 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide is O=C(CCCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)Nc1cccnc1.
What is the InChIKey of 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide?
The InChIKey is SIDJXJGZXANCIW-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H17F2N3O3S2/c21-19(22)28-15-7-2-1-5-13(15)11-16-18(27)25(20(29)30-16)10-4-8-17(26)24-14-6-3-9-23-12-14/h1-3,5-7,9,11-12,19H,4,8,10H2,(H,24,26)/b16-11-.
What are the key properties of 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide?
4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide has a molecular weight of 449.50 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide is sourced from PubChem (CID 2313778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).