5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline

C16H19BrN2O3S — CID 99701326

IUPAC5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline
SMILESCOc1cc(OC)c(NCc2csc([C@@H]3CCCO3)n2)cc1Br
InChIInChI=1S/C16H19BrN2O3S/c1-20-14-7-15(21-2)12(6-11(14)17)18-8-10-9-23-16(19-10)13-4-3-5-22-13/h6-7,9,13,18H,3-5,8H2,1-2H3/t13-/m0/s1
InChIKeyRUJBYSNWIFNZDZ-ZDUSSCGKSA-N
MW399.31 g/mol
LogP4.39
Rot. Bonds6

About 5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline

5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline (PubChem CID 99701326) has the molecular formula C16H19BrN2O3S and a molecular weight of 399.31 g/mol. Its IUPAC name is 5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline
PubChem CID99701326
Molecular FormulaC16H19BrN2O3S
Molecular Weight399.31 g/mol
Exact Mass398.03
IUPAC Name5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline
SMILESCOc1cc(OC)c(NCc2csc([C@@H]3CCCO3)n2)cc1Br
InChIInChI=1S/C16H19BrN2O3S/c1-20-14-7-15(21-2)12(6-11(14)17)18-8-10-9-23-16(19-10)13-4-3-5-22-13/h6-7,9,13,18H,3-5,8H2,1-2H3/t13-/m0/s1
InChIKeyRUJBYSNWIFNZDZ-ZDUSSCGKSA-N
XLogP4.39
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline 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 5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline?
The IUPAC name of 5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline (CID 99701326) is 5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline.
What is the SMILES notation for 5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline?
The canonical SMILES for 5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline is COc1cc(OC)c(NCc2csc([C@@H]3CCCO3)n2)cc1Br.
What is the InChIKey of 5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline?
The InChIKey is RUJBYSNWIFNZDZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19BrN2O3S/c1-20-14-7-15(21-2)12(6-11(14)17)18-8-10-9-23-16(19-10)13-4-3-5-22-13/h6-7,9,13,18H,3-5,8H2,1-2H3/t13-/m0/s1.
What are the key properties of 5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline?
5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline has a molecular weight of 399.31 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline is sourced from PubChem (CID 99701326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).