(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one

C19H20FN3OS — CID 57397320

IUPAC(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1/S/C(=C\c2cc(C)n(Cc3ccccc3F)c2C)C(=O)N1C
InChIInChI=1S/C19H20FN3OS/c1-12-9-15(10-17-18(24)22(4)19(21-3)25-17)13(2)23(12)11-14-7-5-6-8-16(14)20/h5-10H,11H2,1-4H3/b17-10-,21-19+
InChIKeyCBCXZCNKPLLTKW-PZDISWOBSA-N
MW357.45 g/mol
LogP3.82
Rot. Bonds3

About (5Z)-5-[[1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one

(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one (PubChem CID 57397320) has the molecular formula C19H20FN3OS and a molecular weight of 357.45 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
PubChem CID57397320
Molecular FormulaC19H20FN3OS
Molecular Weight357.45 g/mol
Exact Mass357.13
IUPAC Name(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1/S/C(=C\c2cc(C)n(Cc3ccccc3F)c2C)C(=O)N1C
InChIInChI=1S/C19H20FN3OS/c1-12-9-15(10-17-18(24)22(4)19(21-3)25-17)13(2)23(12)11-14-7-5-6-8-16(14)20/h5-10H,11H2,1-4H3/b17-10-,21-19+
InChIKeyCBCXZCNKPLLTKW-PZDISWOBSA-N
XLogP3.82
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126227374
ethyl 3-[[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4237455
(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 124532179
5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylic acid
CID 7326425
5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 7326424
5-(anthracen-9-ylmethylidene)-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 1278994
(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126125335
(5Z)-5-[(2-fluorophenyl)methylidene]-2-(3-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 27409050
(2E,5Z)-5-[(2-fluorophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18842695
5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 4583647
2-[[5-bromo-2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 6505181
2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile
CID 1283280

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one (CID 57397320) is (5Z)-5-[[1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one is C/N=C1/S/C(=C\c2cc(C)n(Cc3ccccc3F)c2C)C(=O)N1C.
What is the InChIKey of (5Z)-5-[[1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The InChIKey is CBCXZCNKPLLTKW-PZDISWOBSA-N. The full InChI is InChI=1S/C19H20FN3OS/c1-12-9-15(10-17-18(24)22(4)19(21-3)25-17)13(2)23(12)11-14-7-5-6-8-16(14)20/h5-10H,11H2,1-4H3/b17-10-,21-19+.
What are the key properties of (5Z)-5-[[1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one has a molecular weight of 357.45 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 57397320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).