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

C18H17ClN4O3S — CID 6225892

IUPAC2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C\c2cccc(Cl)c2)C1=O)NCCCn1ccnc1
InChIInChI=1S/C18H17ClN4O3S/c19-14-4-1-3-13(9-14)10-15-17(25)23(18(26)27-15)11-16(24)21-5-2-7-22-8-6-20-12-22/h1,3-4,6,8-10,12H,2,5,7,11H2,(H,21,24)/b15-10-
InChIKeyOHPFALOQGLDPFU-GDNBJRDFSA-N
MW404.88 g/mol
LogP2.78
Rot. Bonds7

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

2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide (PubChem CID 6225892) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
PubChem CID6225892
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C\c2cccc(Cl)c2)C1=O)NCCCn1ccnc1
InChIInChI=1S/C18H17ClN4O3S/c19-14-4-1-3-13(9-14)10-15-17(25)23(18(26)27-15)11-16(24)21-5-2-7-22-8-6-20-12-22/h1,3-4,6,8-10,12H,2,5,7,11H2,(H,21,24)/b15-10-
InChIKeyOHPFALOQGLDPFU-GDNBJRDFSA-N
XLogP2.78
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The IUPAC name of 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide (CID 6225892) is 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide is O=C(CN1C(=O)S/C(=C\c2cccc(Cl)c2)C1=O)NCCCn1ccnc1.
What is the InChIKey of 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The InChIKey is OHPFALOQGLDPFU-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c19-14-4-1-3-13(9-14)10-15-17(25)23(18(26)27-15)11-16(24)21-5-2-7-22-8-6-20-12-22/h1,3-4,6,8-10,12H,2,5,7,11H2,(H,21,24)/b15-10-.
What are the key properties of 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide has a molecular weight of 404.88 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide is sourced from PubChem (CID 6225892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).