2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole

C14H15BrN2S — CID 175660209

IUPAC2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole
SMILESBrCc1nc(-c2ccc(N3CCCC3)cc2)cs1
InChIInChI=1S/C14H15BrN2S/c15-9-14-16-13(10-18-14)11-3-5-12(6-4-11)17-7-1-2-8-17/h3-6,10H,1-2,7-9H2
InChIKeyVQCSELDLHVHJJB-UHFFFAOYSA-N
MW323.26 g/mol
LogP4.31
Rot. Bonds3

About 2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole

2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole (PubChem CID 175660209) has the molecular formula C14H15BrN2S and a molecular weight of 323.26 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole
PubChem CID175660209
Molecular FormulaC14H15BrN2S
Molecular Weight323.26 g/mol
Exact Mass322.01
IUPAC Name2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole
SMILESBrCc1nc(-c2ccc(N3CCCC3)cc2)cs1
InChIInChI=1S/C14H15BrN2S/c15-9-14-16-13(10-18-14)11-3-5-12(6-4-11)17-7-1-2-8-17/h3-6,10H,1-2,7-9H2
InChIKeyVQCSELDLHVHJJB-UHFFFAOYSA-N
XLogP4.31
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole 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 2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole?
The IUPAC name of 2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole (CID 175660209) is 2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole?
The canonical SMILES for 2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole is BrCc1nc(-c2ccc(N3CCCC3)cc2)cs1.
What is the InChIKey of 2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole?
The InChIKey is VQCSELDLHVHJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2S/c15-9-14-16-13(10-18-14)11-3-5-12(6-4-11)17-7-1-2-8-17/h3-6,10H,1-2,7-9H2.
What are the key properties of 2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole?
2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole has a molecular weight of 323.26 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole is sourced from PubChem (CID 175660209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).