3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline

C13H14BrClN2OS — CID 54868820

IUPAC3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1cnc(C)s1
InChIInChI=1S/C13H14BrClN2OS/c1-3-18-13-11(14)4-9(15)5-12(13)17-7-10-6-16-8(2)19-10/h4-6,17H,3,7H2,1-2H3
InChIKeyFYVFVRIPNIJYDA-UHFFFAOYSA-N
MW361.69 g/mol
LogP4.88
Rot. Bonds5

About 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline

3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 54868820) has the molecular formula C13H14BrClN2OS and a molecular weight of 361.69 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
PubChem CID54868820
Molecular FormulaC13H14BrClN2OS
Molecular Weight361.69 g/mol
Exact Mass359.97
IUPAC Name3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1cnc(C)s1
InChIInChI=1S/C13H14BrClN2OS/c1-3-18-13-11(14)4-9(15)5-12(13)17-7-10-6-16-8(2)19-10/h4-6,17H,3,7H2,1-2H3
InChIKeyFYVFVRIPNIJYDA-UHFFFAOYSA-N
XLogP4.88
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.69
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (CID 54868820) is 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is CCOc1c(Br)cc(Cl)cc1NCc1cnc(C)s1.
What is the InChIKey of 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is FYVFVRIPNIJYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2OS/c1-3-18-13-11(14)4-9(15)5-12(13)17-7-10-6-16-8(2)19-10/h4-6,17H,3,7H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 361.69 g/mol, XLogP of 4.88, 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-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 54868820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).