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

C17H9Cl2F2NO2S — CID 6020032

IUPAC(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2c(F)cccc2Cl)C(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H9Cl2F2NO2S/c18-11-3-1-5-13(20)9(11)7-15-16(23)22(17(24)25-15)8-10-12(19)4-2-6-14(10)21/h1-7H,8H2/b15-7-
InChIKeyROPDLVXUAYYSFG-CHHVJCJISA-N
MW400.23 g/mol
LogP5.51
Rot. Bonds3

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

(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6020032) has the molecular formula C17H9Cl2F2NO2S and a molecular weight of 400.23 g/mol. Its IUPAC name is (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID6020032
Molecular FormulaC17H9Cl2F2NO2S
Molecular Weight400.23 g/mol
Exact Mass398.97
IUPAC Name(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2c(F)cccc2Cl)C(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H9Cl2F2NO2S/c18-11-3-1-5-13(20)9(11)7-15-16(23)22(17(24)25-15)8-10-12(19)4-2-6-14(10)21/h1-7H,8H2/b15-7-
InChIKeyROPDLVXUAYYSFG-CHHVJCJISA-N
XLogP5.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.23
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(anthracen-9-ylmethylidene)-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4547680
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-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4051444
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5079096
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1499332
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667885
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498692
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2719986
(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126136416
(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-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498941
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6020042

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 6020032) is (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2c(F)cccc2Cl)C(=O)N1Cc1c(F)cccc1Cl.
What is the InChIKey of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ROPDLVXUAYYSFG-CHHVJCJISA-N. The full InChI is InChI=1S/C17H9Cl2F2NO2S/c18-11-3-1-5-13(20)9(11)7-15-16(23)22(17(24)25-15)8-10-12(19)4-2-6-14(10)21/h1-7H,8H2/b15-7-.
What are the key properties of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 400.23 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6020032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).