4-[(4-bromo-3-phenyl-1,2-thiazol-5-yl)oxy]-5-chloro-2-methylaniline

C16H12BrClN2OS — CID 58283717

IUPAC4-[(4-bromo-3-phenyl-1,2-thiazol-5-yl)oxy]-5-chloro-2-methylaniline
SMILESCc1cc(Oc2snc(-c3ccccc3)c2Br)c(Cl)cc1N
InChIInChI=1S/C16H12BrClN2OS/c1-9-7-13(11(18)8-12(9)19)21-16-14(17)15(20-22-16)10-5-3-2-4-6-10/h2-8H,19H2,1H3
InChIKeyVJIVQFCAORCZEE-UHFFFAOYSA-N
MW395.71 g/mol
LogP5.91
Rot. Bonds3

About 4-[(4-bromo-3-phenyl-1,2-thiazol-5-yl)oxy]-5-chloro-2-methylaniline

4-[(4-bromo-3-phenyl-1,2-thiazol-5-yl)oxy]-5-chloro-2-methylaniline (PubChem CID 58283717) has the molecular formula C16H12BrClN2OS and a molecular weight of 395.71 g/mol. Its IUPAC name is 4-[(4-bromo-3-phenyl-1,2-thiazol-5-yl)oxy]-5-chloro-2-methylaniline.

Molecular Properties

Compound Name4-[(4-bromo-3-phenyl-1,2-thiazol-5-yl)oxy]-5-chloro-2-methylaniline
PubChem CID58283717
Molecular FormulaC16H12BrClN2OS
Molecular Weight395.71 g/mol
Exact Mass393.95
IUPAC Name4-[(4-bromo-3-phenyl-1,2-thiazol-5-yl)oxy]-5-chloro-2-methylaniline
SMILESCc1cc(Oc2snc(-c3ccccc3)c2Br)c(Cl)cc1N
InChIInChI=1S/C16H12BrClN2OS/c1-9-7-13(11(18)8-12(9)19)21-16-14(17)15(20-22-16)10-5-3-2-4-6-10/h2-8H,19H2,1H3
InChIKeyVJIVQFCAORCZEE-UHFFFAOYSA-N
XLogP5.91
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.71
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-phenyl-1,2-thiazol-5-yl)oxy]-5-chloro-2-methylaniline?
The IUPAC name of 4-[(4-bromo-3-phenyl-1,2-thiazol-5-yl)oxy]-5-chloro-2-methylaniline (CID 58283717) is 4-[(4-bromo-3-phenyl-1,2-thiazol-5-yl)oxy]-5-chloro-2-methylaniline.
What is the SMILES notation for 4-[(4-bromo-3-phenyl-1,2-thiazol-5-yl)oxy]-5-chloro-2-methylaniline?
The canonical SMILES for 4-[(4-bromo-3-phenyl-1,2-thiazol-5-yl)oxy]-5-chloro-2-methylaniline is Cc1cc(Oc2snc(-c3ccccc3)c2Br)c(Cl)cc1N.
What is the InChIKey of 4-[(4-bromo-3-phenyl-1,2-thiazol-5-yl)oxy]-5-chloro-2-methylaniline?
The InChIKey is VJIVQFCAORCZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2OS/c1-9-7-13(11(18)8-12(9)19)21-16-14(17)15(20-22-16)10-5-3-2-4-6-10/h2-8H,19H2,1H3.
What are the key properties of 4-[(4-bromo-3-phenyl-1,2-thiazol-5-yl)oxy]-5-chloro-2-methylaniline?
4-[(4-bromo-3-phenyl-1,2-thiazol-5-yl)oxy]-5-chloro-2-methylaniline has a molecular weight of 395.71 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-phenyl-1,2-thiazol-5-yl)oxy]-5-chloro-2-methylaniline is sourced from PubChem (CID 58283717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).