(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

C16H9BrFNO2S — CID 126310080

IUPAC(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc(F)c(Br)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C16H9BrFNO2S/c17-12-8-10(6-7-13(12)18)9-14-15(20)19(16(21)22-14)11-4-2-1-3-5-11/h1-9H/b14-9-
InChIKeyOWVHPNPDGSIAPM-ZROIWOOFSA-N
MW378.22 g/mol
LogP4.83
Rot. Bonds2

About (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 126310080) has the molecular formula C16H9BrFNO2S and a molecular weight of 378.22 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
PubChem CID126310080
Molecular FormulaC16H9BrFNO2S
Molecular Weight378.22 g/mol
Exact Mass376.95
IUPAC Name(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc(F)c(Br)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C16H9BrFNO2S/c17-12-8-10(6-7-13(12)18)9-14-15(20)19(16(21)22-14)11-4-2-1-3-5-11/h1-9H/b14-9-
InChIKeyOWVHPNPDGSIAPM-ZROIWOOFSA-N
XLogP4.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.83
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

(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126360800
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1348525
5-[(4-chlorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 3746545
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 2251768
5-[(3-bromo-4-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2920464
(5Z)-5-[(2-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 2251958
(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350250
(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24564700
3-(4-chlorophenyl)-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2861714
(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471004
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870216
4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenolate
CID 2251702

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 126310080) is (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc(F)c(Br)c2)C(=O)N1c1ccccc1.
What is the InChIKey of (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The InChIKey is OWVHPNPDGSIAPM-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H9BrFNO2S/c17-12-8-10(6-7-13(12)18)9-14-15(20)19(16(21)22-14)11-4-2-1-3-5-11/h1-9H/b14-9-.
What are the key properties of (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 378.22 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126310080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).