(5Z)-2-(4-fluorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one

C21H16FN3O2S — CID 136815080

IUPAC(5Z)-2-(4-fluorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(-n2cccc2/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc1
InChIInChI=1S/C21H16FN3O2S/c1-27-18-10-8-16(9-11-18)25-12-2-3-17(25)13-19-20(26)24-21(28-19)23-15-6-4-14(22)5-7-15/h2-13H,1H3,(H,23,24,26)/b19-13-
InChIKeyZOWLCKKQGGPNDZ-UYRXBGFRSA-N
MW393.44 g/mol
LogP4.52
Rot. Bonds4

About (5Z)-2-(4-fluorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-fluorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 136815080) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is (5Z)-2-(4-fluorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-fluorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID136815080
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name(5Z)-2-(4-fluorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(-n2cccc2/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc1
InChIInChI=1S/C21H16FN3O2S/c1-27-18-10-8-16(9-11-18)25-12-2-3-17(25)13-19-20(26)24-21(28-19)23-15-6-4-14(22)5-7-15/h2-13H,1H3,(H,23,24,26)/b19-13-
InChIKeyZOWLCKKQGGPNDZ-UYRXBGFRSA-N
XLogP4.52
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', '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-(3,4-dichlorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137139630
(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137023087
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135868134
(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080770
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135627839
(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137047395
(5E)-2-(4-methoxyphenyl)imino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135435591
(5Z)-2-(2-methylphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135563318
(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137047389
(5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1323564
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135868145
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563198

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-fluorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-fluorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 136815080) is (5Z)-2-(4-fluorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-fluorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-fluorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one is COc1ccc(-n2cccc2/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc1.
What is the InChIKey of (5Z)-2-(4-fluorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is ZOWLCKKQGGPNDZ-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c1-27-18-10-8-16(9-11-18)25-12-2-3-17(25)13-19-20(26)24-21(28-19)23-15-6-4-14(22)5-7-15/h2-13H,1H3,(H,23,24,26)/b19-13-.
What are the key properties of (5Z)-2-(4-fluorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-fluorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 393.44 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-fluorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136815080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).