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

C14H16BrClN2OS — CID 60981833

IUPAC3-bromo-5-chloro-2-ethoxy-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1cnc(CC)s1
InChIInChI=1S/C14H16BrClN2OS/c1-3-13-18-8-10(20-13)7-17-12-6-9(16)5-11(15)14(12)19-4-2/h5-6,8,17H,3-4,7H2,1-2H3
InChIKeySMFMOYUZZFSBEY-UHFFFAOYSA-N
MW375.72 g/mol
LogP5.13
Rot. Bonds6

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

3-bromo-5-chloro-2-ethoxy-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 60981833) has the molecular formula C14H16BrClN2OS and a molecular weight of 375.72 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-ethoxy-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-ethoxy-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
PubChem CID60981833
Molecular FormulaC14H16BrClN2OS
Molecular Weight375.72 g/mol
Exact Mass373.99
IUPAC Name3-bromo-5-chloro-2-ethoxy-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1cnc(CC)s1
InChIInChI=1S/C14H16BrClN2OS/c1-3-13-18-8-10(20-13)7-17-12-6-9(16)5-11(15)14(12)19-4-2/h5-6,8,17H,3-4,7H2,1-2H3
InChIKeySMFMOYUZZFSBEY-UHFFFAOYSA-N
XLogP5.13
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.72
LogP ≤ 55.13
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-ethyl-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline (CID 60981833) is 3-bromo-5-chloro-2-ethoxy-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-ethoxy-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-ethoxy-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline is CCOc1c(Br)cc(Cl)cc1NCc1cnc(CC)s1.
What is the InChIKey of 3-bromo-5-chloro-2-ethoxy-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is SMFMOYUZZFSBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2OS/c1-3-13-18-8-10(20-13)7-17-12-6-9(16)5-11(15)14(12)19-4-2/h5-6,8,17H,3-4,7H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-2-ethoxy-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline?
3-bromo-5-chloro-2-ethoxy-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 375.72 g/mol, XLogP of 5.13, 6 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-ethyl-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 60981833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).