2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide

C21H23FN4O2S2 — CID 4970452

IUPAC2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)NCCCn1ccnc1)N1C(=O)C(=Cc2ccccc2F)SC1=S
InChIInChI=1S/C21H23FN4O2S2/c1-14(2)18(19(27)24-8-5-10-25-11-9-23-13-25)26-20(28)17(30-21(26)29)12-15-6-3-4-7-16(15)22/h3-4,6-7,9,11-14,18H,5,8,10H2,1-2H3,(H,24,27)
InChIKeyODCSXMGNQNAHBB-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.45
Rot. Bonds8

About 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide

2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide (PubChem CID 4970452) has the molecular formula C21H23FN4O2S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide
PubChem CID4970452
Molecular FormulaC21H23FN4O2S2
Molecular Weight446.57 g/mol
Exact Mass446.12
IUPAC Name2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)NCCCn1ccnc1)N1C(=O)C(=Cc2ccccc2F)SC1=S
InChIInChI=1S/C21H23FN4O2S2/c1-14(2)18(19(27)24-8-5-10-25-11-9-23-13-25)26-20(28)17(30-21(26)29)12-15-6-3-4-7-16(15)22/h3-4,6-7,9,11-14,18H,5,8,10H2,1-2H3,(H,24,27)
InChIKeyODCSXMGNQNAHBB-UHFFFAOYSA-N
XLogP3.45
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.45
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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Related Compounds

2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 6225863
3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide
CID 4971498
4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide
CID 6225587
N-(3-imidazol-1-ylpropyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6237517
4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide
CID 4973005
2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 4973485
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 6237280
4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 4871378
N-(4-chlorophenyl)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631404
N-(3-imidazol-1-ylpropyl)-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 6237218
N-(3-imidazol-1-ylpropyl)-2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 56730769
N-(3-imidazol-1-ylpropyl)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 4892634

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide?
The IUPAC name of 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide (CID 4970452) is 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide.
What is the SMILES notation for 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide?
The canonical SMILES for 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide is CC(C)C(C(=O)NCCCn1ccnc1)N1C(=O)C(=Cc2ccccc2F)SC1=S.
What is the InChIKey of 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide?
The InChIKey is ODCSXMGNQNAHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S2/c1-14(2)18(19(27)24-8-5-10-25-11-9-23-13-25)26-20(28)17(30-21(26)29)12-15-6-3-4-7-16(15)22/h3-4,6-7,9,11-14,18H,5,8,10H2,1-2H3,(H,24,27).
What are the key properties of 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide?
2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide has a molecular weight of 446.57 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide is sourced from PubChem (CID 4970452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).