2-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-chloroaniline

C14H16BrClN2S — CID 81270749

IUPAC2-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-chloroaniline
SMILESCC(C)(C)c1csc(CNc2ccc(Cl)cc2Br)n1
InChIInChI=1S/C14H16BrClN2S/c1-14(2,3)12-8-19-13(18-12)7-17-11-5-4-9(16)6-10(11)15/h4-6,8,17H,7H2,1-3H3
InChIKeyGCFQMHWXKWYDMA-UHFFFAOYSA-N
MW359.72 g/mol
LogP5.47
Rot. Bonds3

About 2-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-chloroaniline

2-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-chloroaniline (PubChem CID 81270749) has the molecular formula C14H16BrClN2S and a molecular weight of 359.72 g/mol. Its IUPAC name is 2-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-chloroaniline.

Molecular Properties

Compound Name2-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-chloroaniline
PubChem CID81270749
Molecular FormulaC14H16BrClN2S
Molecular Weight359.72 g/mol
Exact Mass357.99
IUPAC Name2-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-chloroaniline
SMILESCC(C)(C)c1csc(CNc2ccc(Cl)cc2Br)n1
InChIInChI=1S/C14H16BrClN2S/c1-14(2,3)12-8-19-13(18-12)7-17-11-5-4-9(16)6-10(11)15/h4-6,8,17H,7H2,1-3H3
InChIKeyGCFQMHWXKWYDMA-UHFFFAOYSA-N
XLogP5.47
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.72
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-chloroaniline 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-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-chloroaniline?
The IUPAC name of 2-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-chloroaniline (CID 81270749) is 2-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-chloroaniline.
What is the SMILES notation for 2-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-chloroaniline?
The canonical SMILES for 2-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-chloroaniline is CC(C)(C)c1csc(CNc2ccc(Cl)cc2Br)n1.
What is the InChIKey of 2-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-chloroaniline?
The InChIKey is GCFQMHWXKWYDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2S/c1-14(2,3)12-8-19-13(18-12)7-17-11-5-4-9(16)6-10(11)15/h4-6,8,17H,7H2,1-3H3.
What are the key properties of 2-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-chloroaniline?
2-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-chloroaniline has a molecular weight of 359.72 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-chloroaniline is sourced from PubChem (CID 81270749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).