2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide

C17H15ClN4O3S — CID 4893147

IUPAC2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
SMILESO=C(CN1C(=O)SC(=Cc2cccc(Cl)c2)C1=O)NCCc1cnc[nH]1
InChIInChI=1S/C17H15ClN4O3S/c18-12-3-1-2-11(6-12)7-14-16(24)22(17(25)26-14)9-15(23)20-5-4-13-8-19-10-21-13/h1-3,6-8,10H,4-5,9H2,(H,19,21)(H,20,23)
InChIKeyAOZWJWXCKKWKOQ-UHFFFAOYSA-N
MW390.85 g/mol
LogP2.46
Rot. Bonds6

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

2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide (PubChem CID 4893147) has the molecular formula C17H15ClN4O3S and a molecular weight of 390.85 g/mol. Its IUPAC name is 2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
PubChem CID4893147
Molecular FormulaC17H15ClN4O3S
Molecular Weight390.85 g/mol
Exact Mass390.06
IUPAC Name2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
SMILESO=C(CN1C(=O)SC(=Cc2cccc(Cl)c2)C1=O)NCCc1cnc[nH]1
InChIInChI=1S/C17H15ClN4O3S/c18-12-3-1-2-11(6-12)7-14-16(24)22(17(25)26-14)9-15(23)20-5-4-13-8-19-10-21-13/h1-3,6-8,10H,4-5,9H2,(H,19,21)(H,20,23)
InChIKeyAOZWJWXCKKWKOQ-UHFFFAOYSA-N
XLogP2.46
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[(5Z)-5-(4-fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
CID 6236853
(S)-2-((R)-2-((S)-2-(3-(3-chlorophenyl)acrylamido)-3-(1H-imidazol-5-yl)propanamido)-3-phenylpropanamido)-5-guanidinopentanamide
CID 45487409
2-[(5Z)-5-(3-chlorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(1H-imidazol-1-yl)propyl]acetamide
CID 6225892
2-[(5Z)-5-(4-chlorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(1H-imidazol-1-yl)propyl]acetamide
CID 6226897
2-[(5Z)-5-(2-chlorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(1H-imidazol-1-yl)propyl]acetamide
CID 6237186
1-[2-(3-chlorophenyl)ethyl]-4-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-2-pyrrolidinone
CID 45215261
(E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 6478810
N-[2-(4-chlorophenyl)ethyl]-3-[3-[2-(1H-imidazol-5-yl)ethyl]pyrrolidin-1-yl]propanamide
CID 9929500
3-[(5Z)-5-(2-fluorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 6226756
3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[3-(aminomethyl)-4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123420815
2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 4870419
2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 4893500

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The IUPAC name of 2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide (CID 4893147) is 2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The canonical SMILES for 2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide is O=C(CN1C(=O)SC(=Cc2cccc(Cl)c2)C1=O)NCCc1cnc[nH]1.
What is the InChIKey of 2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The InChIKey is AOZWJWXCKKWKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S/c18-12-3-1-2-11(6-12)7-14-16(24)22(17(25)26-14)9-15(23)20-5-4-13-8-19-10-21-13/h1-3,6-8,10H,4-5,9H2,(H,19,21)(H,20,23).
What are the key properties of 2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide has a molecular weight of 390.85 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 4893147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).