4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide

C20H21ClN4O2S2 — CID 6225587

IUPAC4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide
SMILESO=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCCn1ccnc1
InChIInChI=1S/C20H21ClN4O2S2/c21-16-6-2-1-5-15(16)13-17-19(27)25(20(28)29-17)11-3-7-18(26)23-8-4-10-24-12-9-22-14-24/h1-2,5-6,9,12-14H,3-4,7-8,10-11H2,(H,23,26)/b17-13-
InChIKeyFMILKTBUGHVVCT-LGMDPLHJSA-N
MW449.00 g/mol
LogP3.72
Rot. Bonds9

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

4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide (PubChem CID 6225587) has the molecular formula C20H21ClN4O2S2 and a molecular weight of 449.00 g/mol. Its IUPAC name is 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide.

Molecular Properties

Compound Name4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide
PubChem CID6225587
Molecular FormulaC20H21ClN4O2S2
Molecular Weight449.00 g/mol
Exact Mass448.08
IUPAC Name4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide
SMILESO=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCCn1ccnc1
InChIInChI=1S/C20H21ClN4O2S2/c21-16-6-2-1-5-15(16)13-17-19(27)25(20(28)29-17)11-3-7-18(26)23-8-4-10-24-12-9-22-14-24/h1-2,5-6,9,12-14H,3-4,7-8,10-11H2,(H,23,26)/b17-13-
InChIKeyFMILKTBUGHVVCT-LGMDPLHJSA-N
XLogP3.72
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 53.72
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

3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide
CID 4971498
4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide
CID 4973005
N-butyl-4-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6205005
N-(3-imidazol-1-ylpropyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6237517
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)-3-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 4892634
2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 6225863
4-[4-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid
CID 16630544
4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 1346778
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide?
The IUPAC name of 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide (CID 6225587) is 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide.
What is the SMILES notation for 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide?
The canonical SMILES for 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide is O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCCn1ccnc1.
What is the InChIKey of 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide?
The InChIKey is FMILKTBUGHVVCT-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H21ClN4O2S2/c21-16-6-2-1-5-15(16)13-17-19(27)25(20(28)29-17)11-3-7-18(26)23-8-4-10-24-12-9-22-14-24/h1-2,5-6,9,12-14H,3-4,7-8,10-11H2,(H,23,26)/b17-13-.
What are the key properties of 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide?
4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide has a molecular weight of 449.00 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide is sourced from PubChem (CID 6225587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).