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

C11H6BrCl2N3S — CID 168584012

IUPAC3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESN#Cc1cc(Cl)c(NCc2cnc(Cl)s2)c(Br)c1
InChIInChI=1S/C11H6BrCl2N3S/c12-8-1-6(3-15)2-9(13)10(8)16-4-7-5-17-11(14)18-7/h1-2,5,16H,4H2
InChIKeyRWEGRIJFFNVZSY-UHFFFAOYSA-N
MW363.07 g/mol
LogP4.70
Rot. Bonds3

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

3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile (PubChem CID 168584012) has the molecular formula C11H6BrCl2N3S and a molecular weight of 363.07 g/mol. Its IUPAC name is 3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
PubChem CID168584012
Molecular FormulaC11H6BrCl2N3S
Molecular Weight363.07 g/mol
Exact Mass360.88
IUPAC Name3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESN#Cc1cc(Cl)c(NCc2cnc(Cl)s2)c(Br)c1
InChIInChI=1S/C11H6BrCl2N3S/c12-8-1-6(3-15)2-9(13)10(8)16-4-7-5-17-11(14)18-7/h1-2,5,16H,4H2
InChIKeyRWEGRIJFFNVZSY-UHFFFAOYSA-N
XLogP4.70
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.07
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline
CID 168582613
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline
CID 168580748
3,5-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 168584230
2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
CID 168581353
3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid
CID 168581375
3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 63092764
2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione
CID 168580735
3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168581710
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile
CID 168581115
5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenol
CID 168584289
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline
CID 168579908

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile (CID 168584012) is 3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile is N#Cc1cc(Cl)c(NCc2cnc(Cl)s2)c(Br)c1.
What is the InChIKey of 3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile?
The InChIKey is RWEGRIJFFNVZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrCl2N3S/c12-8-1-6(3-15)2-9(13)10(8)16-4-7-5-17-11(14)18-7/h1-2,5,16H,4H2.
What are the key properties of 3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile?
3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile has a molecular weight of 363.07 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 168584012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).