4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile

C11H7BrClN3S — CID 107797762

IUPAC4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCc1ncc(Cl)s1
InChIInChI=1S/C11H7BrClN3S/c12-8-2-1-7(4-14)9(3-8)15-6-11-16-5-10(13)17-11/h1-3,5,15H,6H2
InChIKeyYIOFOBNELADORT-UHFFFAOYSA-N
MW328.62 g/mol
LogP4.04
Rot. Bonds3

About 4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile

4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile (PubChem CID 107797762) has the molecular formula C11H7BrClN3S and a molecular weight of 328.62 g/mol. Its IUPAC name is 4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile
PubChem CID107797762
Molecular FormulaC11H7BrClN3S
Molecular Weight328.62 g/mol
Exact Mass326.92
IUPAC Name4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCc1ncc(Cl)s1
InChIInChI=1S/C11H7BrClN3S/c12-8-2-1-7(4-14)9(3-8)15-6-11-16-5-10(13)17-11/h1-3,5,15H,6H2
InChIKeyYIOFOBNELADORT-UHFFFAOYSA-N
XLogP4.04
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.62
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile (CID 107797762) is 4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile is N#Cc1ccc(Br)cc1NCc1ncc(Cl)s1.
What is the InChIKey of 4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile?
The InChIKey is YIOFOBNELADORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN3S/c12-8-2-1-7(4-14)9(3-8)15-6-11-16-5-10(13)17-11/h1-3,5,15H,6H2.
What are the key properties of 4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile?
4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile has a molecular weight of 328.62 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 107797762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).