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

C16H11ClFNO3S — CID 1232393

IUPAC(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)o1
InChIInChI=1S/C16H11ClFNO3S/c1-9-5-6-10(22-9)7-14-15(20)19(16(21)23-14)8-11-12(17)3-2-4-13(11)18/h2-7H,8H2,1H3/b14-7+
InChIKeyIJCVDMGFJWMKTR-VGOFMYFVSA-N
MW351.79 g/mol
LogP4.62
Rot. Bonds3

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

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1232393) has the molecular formula C16H11ClFNO3S and a molecular weight of 351.79 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1232393
Molecular FormulaC16H11ClFNO3S
Molecular Weight351.79 g/mol
Exact Mass351.01
IUPAC Name(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)o1
InChIInChI=1S/C16H11ClFNO3S/c1-9-5-6-10(22-9)7-14-15(20)19(16(21)23-14)8-11-12(17)3-2-4-13(11)18/h2-7H,8H2,1H3/b14-7+
InChIKeyIJCVDMGFJWMKTR-VGOFMYFVSA-N
XLogP4.62
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1232393) is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)o1.
What is the InChIKey of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IJCVDMGFJWMKTR-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H11ClFNO3S/c1-9-5-6-10(22-9)7-14-15(20)19(16(21)23-14)8-11-12(17)3-2-4-13(11)18/h2-7H,8H2,1H3/b14-7+.
What are the key properties of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 351.79 g/mol, XLogP of 4.62, 3 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-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1232393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).