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

C22H22ClN3OS — CID 137118212

IUPAC(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(N2CCCC2)ccc1/C=C1\S/C(=N/c2cc(Cl)ccc2C)NC1=O
InChIInChI=1S/C22H22ClN3OS/c1-14-5-7-17(23)13-19(14)24-22-25-21(27)20(28-22)12-16-6-8-18(11-15(16)2)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,25,27)/b20-12-
InChIKeySKZOLPAWNSRXND-NDENLUEZSA-N
MW411.96 g/mol
LogP5.45
Rot. Bonds3

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

(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137118212) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137118212
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC Name(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(N2CCCC2)ccc1/C=C1\S/C(=N/c2cc(Cl)ccc2C)NC1=O
InChIInChI=1S/C22H22ClN3OS/c1-14-5-7-17(23)13-19(14)24-22-25-21(27)20(28-22)12-16-6-8-18(11-15(16)2)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,25,27)/b20-12-
InChIKeySKZOLPAWNSRXND-NDENLUEZSA-N
XLogP5.45
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.96
LogP ≤ 55.45
H-Bond Donors ≤ 51
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

(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 137034735
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(5-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137118980
2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 137079692
(5Z)-2-(3-chlorophenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137137597
(5E)-5-[(4-chlorophenyl)methylidene]-2-(2,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135563139
(5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8556331
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(4-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137080163
(5E)-2-(4-chlorophenyl)imino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135642697
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137129024
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137173634
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137121981
3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135522824

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137118212) is (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is Cc1cc(N2CCCC2)ccc1/C=C1\S/C(=N/c2cc(Cl)ccc2C)NC1=O.
What is the InChIKey of (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is SKZOLPAWNSRXND-NDENLUEZSA-N. The full InChI is InChI=1S/C22H22ClN3OS/c1-14-5-7-17(23)13-19(14)24-22-25-21(27)20(28-22)12-16-6-8-18(11-15(16)2)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,25,27)/b20-12-.
What are the key properties of (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 411.96 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137118212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).