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

C18H17ClN4O3S — CID 4893684

IUPAC3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
SMILESO=C(CCN1C(=O)SC(=Cc2ccc(Cl)cc2)C1=O)NCCc1cnc[nH]1
InChIInChI=1S/C18H17ClN4O3S/c19-13-3-1-12(2-4-13)9-15-17(25)23(18(26)27-15)8-6-16(24)21-7-5-14-10-20-11-22-14/h1-4,9-11H,5-8H2,(H,20,22)(H,21,24)
InChIKeyRYBQOWPSSWKOBF-UHFFFAOYSA-N
MW404.88 g/mol
LogP2.85
Rot. Bonds7

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

3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide (PubChem CID 4893684) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
PubChem CID4893684
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
SMILESO=C(CCN1C(=O)SC(=Cc2ccc(Cl)cc2)C1=O)NCCc1cnc[nH]1
InChIInChI=1S/C18H17ClN4O3S/c19-13-3-1-12(2-4-13)9-15-17(25)23(18(26)27-15)8-6-16(24)21-7-5-14-10-20-11-22-14/h1-4,9-11H,5-8H2,(H,20,22)(H,21,24)
InChIKeyRYBQOWPSSWKOBF-UHFFFAOYSA-N
XLogP2.85
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide (CID 4893684) is 3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide is O=C(CCN1C(=O)SC(=Cc2ccc(Cl)cc2)C1=O)NCCc1cnc[nH]1.
What is the InChIKey of 3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The InChIKey is RYBQOWPSSWKOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c19-13-3-1-12(2-4-13)9-15-17(25)23(18(26)27-15)8-6-16(24)21-7-5-14-10-20-11-22-14/h1-4,9-11H,5-8H2,(H,20,22)(H,21,24).
What are the key properties of 3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide has a molecular weight of 404.88 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 4893684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).