2-(2,6-dibromo-4-fluorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one

C19H17Br2FN2O3S — CID 2730133

IUPAC2-(2,6-dibromo-4-fluorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)CS/C2=N\c2c(Br)cc(F)cc2Br)cc1OC
InChIInChI=1S/C19H17Br2FN2O3S/c1-26-15-4-3-11(7-16(15)27-2)5-6-24-17(25)10-28-19(24)23-18-13(20)8-12(22)9-14(18)21/h3-4,7-9H,5-6,10H2,1-2H3/b23-19-
InChIKeyVUPKRIQHRJUTEP-NMWGTECJSA-N
MW532.23 g/mol
LogP5.17
Rot. Bonds6

About 2-(2,6-dibromo-4-fluorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one

2-(2,6-dibromo-4-fluorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one (PubChem CID 2730133) has the molecular formula C19H17Br2FN2O3S and a molecular weight of 532.23 g/mol. Its IUPAC name is 2-(2,6-dibromo-4-fluorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(2,6-dibromo-4-fluorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
PubChem CID2730133
Molecular FormulaC19H17Br2FN2O3S
Molecular Weight532.23 g/mol
Exact Mass529.93
IUPAC Name2-(2,6-dibromo-4-fluorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)CS/C2=N\c2c(Br)cc(F)cc2Br)cc1OC
InChIInChI=1S/C19H17Br2FN2O3S/c1-26-15-4-3-11(7-16(15)27-2)5-6-24-17(25)10-28-19(24)23-18-13(20)8-12(22)9-14(18)21/h3-4,7-9H,5-6,10H2,1-2H3/b23-19-
InChIKeyVUPKRIQHRJUTEP-NMWGTECJSA-N
XLogP5.17
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.23
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dibromo-4-fluorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(2,6-dibromo-4-fluorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one (CID 2730133) is 2-(2,6-dibromo-4-fluorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(2,6-dibromo-4-fluorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(2,6-dibromo-4-fluorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)CS/C2=N\c2c(Br)cc(F)cc2Br)cc1OC.
What is the InChIKey of 2-(2,6-dibromo-4-fluorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The InChIKey is VUPKRIQHRJUTEP-NMWGTECJSA-N. The full InChI is InChI=1S/C19H17Br2FN2O3S/c1-26-15-4-3-11(7-16(15)27-2)5-6-24-17(25)10-28-19(24)23-18-13(20)8-12(22)9-14(18)21/h3-4,7-9H,5-6,10H2,1-2H3/b23-19-.
What are the key properties of 2-(2,6-dibromo-4-fluorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one?
2-(2,6-dibromo-4-fluorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one has a molecular weight of 532.23 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibromo-4-fluorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2730133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).