N-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide

C21H19BrN2O3S — CID 55982192

IUPACN-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
SMILESO=C(NC1(c2cccc(Br)c2)CCC1)c1cccc(CN2C(=O)CSC2=O)c1
InChIInChI=1S/C21H19BrN2O3S/c22-17-7-2-6-16(11-17)21(8-3-9-21)23-19(26)15-5-1-4-14(10-15)12-24-18(25)13-28-20(24)27/h1-2,4-7,10-11H,3,8-9,12-13H2,(H,23,26)
InChIKeyCSKJSRJDFMJSCC-UHFFFAOYSA-N
MW459.37 g/mol
LogP4.45
Rot. Bonds5

About N-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide

N-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide (PubChem CID 55982192) has the molecular formula C21H19BrN2O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
PubChem CID55982192
Molecular FormulaC21H19BrN2O3S
Molecular Weight459.37 g/mol
Exact Mass458.03
IUPAC NameN-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
SMILESO=C(NC1(c2cccc(Br)c2)CCC1)c1cccc(CN2C(=O)CSC2=O)c1
InChIInChI=1S/C21H19BrN2O3S/c22-17-7-2-6-16(11-17)21(8-3-9-21)23-19(26)15-5-1-4-14(10-15)12-24-18(25)13-28-20(24)27/h1-2,4-7,10-11H,3,8-9,12-13H2,(H,23,26)
InChIKeyCSKJSRJDFMJSCC-UHFFFAOYSA-N
XLogP4.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
The IUPAC name of N-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide (CID 55982192) is N-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide.
What is the SMILES notation for N-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
The canonical SMILES for N-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide is O=C(NC1(c2cccc(Br)c2)CCC1)c1cccc(CN2C(=O)CSC2=O)c1.
What is the InChIKey of N-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
The InChIKey is CSKJSRJDFMJSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S/c22-17-7-2-6-16(11-17)21(8-3-9-21)23-19(26)15-5-1-4-14(10-15)12-24-18(25)13-28-20(24)27/h1-2,4-7,10-11H,3,8-9,12-13H2,(H,23,26).
What are the key properties of N-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
N-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide has a molecular weight of 459.37 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)cyclobutyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 55982192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).