5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one

C22H22FN3OS — CID 3902202

IUPAC5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1cc(N2CCCC2)c(F)cc1C=C1S/C(=N/c2ccccc2)N(C)C1=O
InChIInChI=1S/C22H22FN3OS/c1-15-12-19(26-10-6-7-11-26)18(23)13-16(15)14-20-21(27)25(2)22(28-20)24-17-8-4-3-5-9-17/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3/b20-14?,24-22+
InChIKeyZQDGVZVHABGMSH-KMQQWAQKSA-N
MW395.50 g/mol
LogP4.97
Rot. Bonds3

About 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one

5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 3902202) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID3902202
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1cc(N2CCCC2)c(F)cc1C=C1S/C(=N/c2ccccc2)N(C)C1=O
InChIInChI=1S/C22H22FN3OS/c1-15-12-19(26-10-6-7-11-26)18(23)13-16(15)14-20-21(27)25(2)22(28-20)24-17-8-4-3-5-9-17/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3/b20-14?,24-22+
InChIKeyZQDGVZVHABGMSH-KMQQWAQKSA-N
XLogP4.97
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one (CID 3902202) is 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one is Cc1cc(N2CCCC2)c(F)cc1C=C1S/C(=N/c2ccccc2)N(C)C1=O.
What is the InChIKey of 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is ZQDGVZVHABGMSH-KMQQWAQKSA-N. The full InChI is InChI=1S/C22H22FN3OS/c1-15-12-19(26-10-6-7-11-26)18(23)13-16(15)14-20-21(27)25(2)22(28-20)24-17-8-4-3-5-9-17/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3/b20-14?,24-22+.
What are the key properties of 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one?
5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 395.50 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3902202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).