(5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one

C22H22ClN3OS — CID 8556331

IUPAC(5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(N2CCCC2)ccc1/C=C1\S/C(=N/c2cccc(Cl)c2)N(C)C1=O
InChIInChI=1S/C22H22ClN3OS/c1-15-12-19(26-10-3-4-11-26)9-8-16(15)13-20-21(27)25(2)22(28-20)24-18-7-5-6-17(23)14-18/h5-9,12-14H,3-4,10-11H2,1-2H3/b20-13-,24-22+
InChIKeyCPFHCRVPUPULMQ-HTEZIOAISA-N
MW411.96 g/mol
LogP5.48
Rot. Bonds3

About (5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 8556331) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is (5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID8556331
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC Name(5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(N2CCCC2)ccc1/C=C1\S/C(=N/c2cccc(Cl)c2)N(C)C1=O
InChIInChI=1S/C22H22ClN3OS/c1-15-12-19(26-10-3-4-11-26)9-8-16(15)13-20-21(27)25(2)22(28-20)24-18-7-5-6-17(23)14-18/h5-9,12-14H,3-4,10-11H2,1-2H3/b20-13-,24-22+
InChIKeyCPFHCRVPUPULMQ-HTEZIOAISA-N
XLogP5.48
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.96
LogP ≤ 55.48
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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Related Compounds

(5E)-2-(3-chlorophenyl)imino-5-[(2,3-dichlorophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486440
methyl 3-[[3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4000091
(5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486452
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118212
(5E)-2-(3-chlorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486384
(5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126063558
3-[[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 7323588
3-[[(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126057575
2-[(Z)-[2-(3-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenolate
CID 54682490
(5Z)-2-(3-chlorophenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137137597
(5Z)-3-methyl-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1210025
(5Z)-2-(3-chlorophenyl)imino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137079997

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 8556331) is (5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is Cc1cc(N2CCCC2)ccc1/C=C1\S/C(=N/c2cccc(Cl)c2)N(C)C1=O.
What is the InChIKey of (5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is CPFHCRVPUPULMQ-HTEZIOAISA-N. The full InChI is InChI=1S/C22H22ClN3OS/c1-15-12-19(26-10-3-4-11-26)9-8-16(15)13-20-21(27)25(2)22(28-20)24-18-7-5-6-17(23)14-18/h5-9,12-14H,3-4,10-11H2,1-2H3/b20-13-,24-22+.
What are the key properties of (5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 411.96 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 8556331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).