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

C18H17ClN4O2S2 — CID 4893353

IUPAC3-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
SMILESO=C(CCN1C(=O)C(=Cc2cccc(Cl)c2)SC1=S)NCCc1cnc[nH]1
InChIInChI=1S/C18H17ClN4O2S2/c19-13-3-1-2-12(8-13)9-15-17(25)23(18(26)27-15)7-5-16(24)21-6-4-14-10-20-11-22-14/h1-3,8-11H,4-7H2,(H,20,22)(H,21,24)
InChIKeyXLAVEJCFLNYOJX-UHFFFAOYSA-N
MW420.95 g/mol
LogP3.01
Rot. Bonds7

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

3-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide (PubChem CID 4893353) has the molecular formula C18H17ClN4O2S2 and a molecular weight of 420.95 g/mol. Its IUPAC name is 3-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
PubChem CID4893353
Molecular FormulaC18H17ClN4O2S2
Molecular Weight420.95 g/mol
Exact Mass420.05
IUPAC Name3-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
SMILESO=C(CCN1C(=O)C(=Cc2cccc(Cl)c2)SC1=S)NCCc1cnc[nH]1
InChIInChI=1S/C18H17ClN4O2S2/c19-13-3-1-2-12(8-13)9-15-17(25)23(18(26)27-15)7-5-16(24)21-6-4-14-10-20-11-22-14/h1-3,8-11H,4-7H2,(H,20,22)(H,21,24)
InChIKeyXLAVEJCFLNYOJX-UHFFFAOYSA-N
XLogP3.01
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide (CID 4893353) is 3-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide is O=C(CCN1C(=O)C(=Cc2cccc(Cl)c2)SC1=S)NCCc1cnc[nH]1.
What is the InChIKey of 3-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The InChIKey is XLAVEJCFLNYOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S2/c19-13-3-1-2-12(8-13)9-15-17(25)23(18(26)27-15)7-5-16(24)21-6-4-14-10-20-11-22-14/h1-3,8-11H,4-7H2,(H,20,22)(H,21,24).
What are the key properties of 3-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
3-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide has a molecular weight of 420.95 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 4893353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).