(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H16ClFN2O2S — CID 1499332

IUPAC(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1
InChIInChI=1S/C19H16ClFN2O2S/c1-22(2)13-8-6-12(7-9-13)10-17-18(24)23(19(25)26-17)11-14-15(20)4-3-5-16(14)21/h3-10H,11H2,1-2H3/b17-10+
InChIKeyRCBOKPOORZUGGT-LICLKQGHSA-N
MW390.87 g/mol
LogP4.78
Rot. Bonds4

About (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1499332) has the molecular formula C19H16ClFN2O2S and a molecular weight of 390.87 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1499332
Molecular FormulaC19H16ClFN2O2S
Molecular Weight390.87 g/mol
Exact Mass390.06
IUPAC Name(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1
InChIInChI=1S/C19H16ClFN2O2S/c1-22(2)13-8-6-12(7-9-13)10-17-18(24)23(19(25)26-17)11-14-15(20)4-3-5-16(14)21/h3-10H,11H2,1-2H3/b17-10+
InChIKeyRCBOKPOORZUGGT-LICLKQGHSA-N
XLogP4.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.78
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromophenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3353219
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498692
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4051444
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6020032
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498941
3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2874189
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6020042
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498727
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2720008
5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4085356
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50856176
(5Z)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2720046

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 1499332) is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)c1ccc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1.
What is the InChIKey of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RCBOKPOORZUGGT-LICLKQGHSA-N. The full InChI is InChI=1S/C19H16ClFN2O2S/c1-22(2)13-8-6-12(7-9-13)10-17-18(24)23(19(25)26-17)11-14-15(20)4-3-5-16(14)21/h3-10H,11H2,1-2H3/b17-10+.
What are the key properties of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 390.87 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1499332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).