3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline

C12H12BrClN2OS — CID 61169650

IUPAC3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1cscn1
InChIInChI=1S/C12H12BrClN2OS/c1-2-17-12-10(13)3-8(14)4-11(12)15-5-9-6-18-7-16-9/h3-4,6-7,15H,2,5H2,1H3
InChIKeyIVKGPAAPQLSGDW-UHFFFAOYSA-N
MW347.67 g/mol
LogP4.57
Rot. Bonds5

About 3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline

3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 61169650) has the molecular formula C12H12BrClN2OS and a molecular weight of 347.67 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID61169650
Molecular FormulaC12H12BrClN2OS
Molecular Weight347.67 g/mol
Exact Mass345.95
IUPAC Name3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1cscn1
InChIInChI=1S/C12H12BrClN2OS/c1-2-17-12-10(13)3-8(14)4-11(12)15-5-9-6-18-7-16-9/h3-4,6-7,15H,2,5H2,1H3
InChIKeyIVKGPAAPQLSGDW-UHFFFAOYSA-N
XLogP4.57
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.67
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-chloro-N-[(2,4-dichlorophenyl)methyl]-2-ethoxyaniline
CID 43690723
N-benzyl-3-bromo-5-chloro-2-ethoxyaniline
CID 43690745
3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline
CID 106528343
3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 75512729
3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 24615180
3-bromo-5-chloro-N-(cyclopropylmethyl)-2-ethoxyaniline
CID 43690788
2,5-diethoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60696576
5-chloro-2-fluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60696679
3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 103818230
3-bromo-5-chloro-2-ethoxy-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936473
2,4-dibromo-5-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 103412233
2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 115877205

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline (CID 61169650) is 3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline is CCOc1c(Br)cc(Cl)cc1NCc1cscn1.
What is the InChIKey of 3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is IVKGPAAPQLSGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2OS/c1-2-17-12-10(13)3-8(14)4-11(12)15-5-9-6-18-7-16-9/h3-4,6-7,15H,2,5H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline?
3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 347.67 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 61169650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).