3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione

C20H15BrN2O2S — CID 4728946

IUPAC3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(Nc2cccc3ccccc23)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C20H15BrN2O2S/c21-15-10-8-13(9-11-15)12-23-19(24)18(26-20(23)25)22-17-7-3-5-14-4-1-2-6-16(14)17/h1-11,18,22H,12H2
InChIKeyUWIDNRYCRMSGGK-UHFFFAOYSA-N
MW427.32 g/mol
LogP5.24
Rot. Bonds4

About 3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione

3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione (PubChem CID 4728946) has the molecular formula C20H15BrN2O2S and a molecular weight of 427.32 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione
PubChem CID4728946
Molecular FormulaC20H15BrN2O2S
Molecular Weight427.32 g/mol
Exact Mass426.00
IUPAC Name3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(Nc2cccc3ccccc23)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C20H15BrN2O2S/c21-15-10-8-13(9-11-15)12-23-19(24)18(26-20(23)25)22-17-7-3-5-14-4-1-2-6-16(14)17/h1-11,18,22H,12H2
InChIKeyUWIDNRYCRMSGGK-UHFFFAOYSA-N
XLogP5.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione (CID 4728946) is 3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione is O=C1SC(Nc2cccc3ccccc23)C(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione?
The InChIKey is UWIDNRYCRMSGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O2S/c21-15-10-8-13(9-11-15)12-23-19(24)18(26-20(23)25)22-17-7-3-5-14-4-1-2-6-16(14)17/h1-11,18,22H,12H2.
What are the key properties of 3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione?
3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione has a molecular weight of 427.32 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-5-(naphthalen-1-ylamino)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4728946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).