methyl 3-[(4-bromophenyl)carbamoyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate

C18H16BrFN2O3S — CID 42727907

IUPACmethyl 3-[(4-bromophenyl)carbamoyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSC(c2ccc(F)cc2)N1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H16BrFN2O3S/c1-25-17(23)15-10-26-16(11-2-6-13(20)7-3-11)22(15)18(24)21-14-8-4-12(19)5-9-14/h2-9,15-16H,10H2,1H3,(H,21,24)
InChIKeyYNJSSTINJLDTDV-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.41
Rot. Bonds3

About methyl 3-[(4-bromophenyl)carbamoyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate

methyl 3-[(4-bromophenyl)carbamoyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 42727907) has the molecular formula C18H16BrFN2O3S and a molecular weight of 439.31 g/mol. Its IUPAC name is methyl 3-[(4-bromophenyl)carbamoyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-bromophenyl)carbamoyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
PubChem CID42727907
Molecular FormulaC18H16BrFN2O3S
Molecular Weight439.31 g/mol
Exact Mass438.00
IUPAC Namemethyl 3-[(4-bromophenyl)carbamoyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSC(c2ccc(F)cc2)N1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H16BrFN2O3S/c1-25-17(23)15-10-26-16(11-2-6-13(20)7-3-11)22(15)18(24)21-14-8-4-12(19)5-9-14/h2-9,15-16H,10H2,1H3,(H,21,24)
InChIKeyYNJSSTINJLDTDV-UHFFFAOYSA-N
XLogP4.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromophenyl)carbamoyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 3-[(4-bromophenyl)carbamoyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate (CID 42727907) is methyl 3-[(4-bromophenyl)carbamoyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-[(4-bromophenyl)carbamoyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 3-[(4-bromophenyl)carbamoyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate is COC(=O)C1CSC(c2ccc(F)cc2)N1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of methyl 3-[(4-bromophenyl)carbamoyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is YNJSSTINJLDTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O3S/c1-25-17(23)15-10-26-16(11-2-6-13(20)7-3-11)22(15)18(24)21-14-8-4-12(19)5-9-14/h2-9,15-16H,10H2,1H3,(H,21,24).
What are the key properties of methyl 3-[(4-bromophenyl)carbamoyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate?
methyl 3-[(4-bromophenyl)carbamoyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 439.31 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromophenyl)carbamoyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42727907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).