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

C12H9Cl2N3S — CID 80687683

IUPAC2-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]benzonitrile
SMILESCN(c1nc(Cl)c(CCl)s1)c1ccccc1C#N
InChIInChI=1S/C12H9Cl2N3S/c1-17(9-5-3-2-4-8(9)7-15)12-16-11(14)10(6-13)18-12/h2-5H,6H2,1H3
InChIKeyWBDAYOUOHZHTMH-UHFFFAOYSA-N
MW298.20 g/mol
LogP4.17
Rot. Bonds3

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

2-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]benzonitrile (PubChem CID 80687683) has the molecular formula C12H9Cl2N3S and a molecular weight of 298.20 g/mol. Its IUPAC name is 2-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]benzonitrile
PubChem CID80687683
Molecular FormulaC12H9Cl2N3S
Molecular Weight298.20 g/mol
Exact Mass296.99
IUPAC Name2-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]benzonitrile
SMILESCN(c1nc(Cl)c(CCl)s1)c1ccccc1C#N
InChIInChI=1S/C12H9Cl2N3S/c1-17(9-5-3-2-4-8(9)7-15)12-16-11(14)10(6-13)18-12/h2-5H,6H2,1H3
InChIKeyWBDAYOUOHZHTMH-UHFFFAOYSA-N
XLogP4.17
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]benzonitrile?
The IUPAC name of 2-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]benzonitrile (CID 80687683) is 2-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]benzonitrile.
What is the SMILES notation for 2-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]benzonitrile?
The canonical SMILES for 2-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]benzonitrile is CN(c1nc(Cl)c(CCl)s1)c1ccccc1C#N.
What is the InChIKey of 2-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]benzonitrile?
The InChIKey is WBDAYOUOHZHTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3S/c1-17(9-5-3-2-4-8(9)7-15)12-16-11(14)10(6-13)18-12/h2-5H,6H2,1H3.
What are the key properties of 2-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]benzonitrile?
2-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]benzonitrile has a molecular weight of 298.20 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]benzonitrile is sourced from PubChem (CID 80687683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).