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

C19H19ClN4O2S2 — CID 4893381

IUPAC4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S)NCCc1cnc[nH]1
InChIInChI=1S/C19H19ClN4O2S2/c20-14-5-3-13(4-6-14)10-16-18(26)24(19(27)28-16)9-1-2-17(25)22-8-7-15-11-21-12-23-15/h3-6,10-12H,1-2,7-9H2,(H,21,23)(H,22,25)
InChIKeyGAASJEDXPJHWIK-UHFFFAOYSA-N
MW434.97 g/mol
LogP3.40
Rot. Bonds8

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

4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide (PubChem CID 4893381) has the molecular formula C19H19ClN4O2S2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
PubChem CID4893381
Molecular FormulaC19H19ClN4O2S2
Molecular Weight434.97 g/mol
Exact Mass434.06
IUPAC Name4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S)NCCc1cnc[nH]1
InChIInChI=1S/C19H19ClN4O2S2/c20-14-5-3-13(4-6-14)10-16-18(26)24(19(27)28-16)9-1-2-17(25)22-8-7-15-11-21-12-23-15/h3-6,10-12H,1-2,7-9H2,(H,21,23)(H,22,25)
InChIKeyGAASJEDXPJHWIK-UHFFFAOYSA-N
XLogP3.40
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4892665
2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid
CID 16630444
N-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4870069
2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 4971615
3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201121
4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
CID 16630302
6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 2769863
N-[2-(1H-imidazol-5-yl)ethyl]-2-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4900744
6-[4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630500
(5E)-5-[(4-chlorophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2129794
4-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 6387157
3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 162395592

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide?
The IUPAC name of 4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide (CID 4893381) is 4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide.
What is the SMILES notation for 4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide?
The canonical SMILES for 4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide is O=C(CCCN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S)NCCc1cnc[nH]1.
What is the InChIKey of 4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide?
The InChIKey is GAASJEDXPJHWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S2/c20-14-5-3-13(4-6-14)10-16-18(26)24(19(27)28-16)9-1-2-17(25)22-8-7-15-11-21-12-23-15/h3-6,10-12H,1-2,7-9H2,(H,21,23)(H,22,25).
What are the key properties of 4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide?
4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide has a molecular weight of 434.97 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide is sourced from PubChem (CID 4893381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).