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

C11H7Cl2N3S — CID 91229230

IUPAC2-[(3,4-dichloro-1,2-thiazol-5-yl)methylamino]benzonitrile
SMILESN#Cc1ccccc1NCc1snc(Cl)c1Cl
InChIInChI=1S/C11H7Cl2N3S/c12-10-9(17-16-11(10)13)6-15-8-4-2-1-3-7(8)5-14/h1-4,15H,6H2
InChIKeyDNBMZJOGXFAOPM-UHFFFAOYSA-N
MW284.17 g/mol
LogP3.93
Rot. Bonds3

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

2-[(3,4-dichloro-1,2-thiazol-5-yl)methylamino]benzonitrile (PubChem CID 91229230) has the molecular formula C11H7Cl2N3S and a molecular weight of 284.17 g/mol. Its IUPAC name is 2-[(3,4-dichloro-1,2-thiazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(3,4-dichloro-1,2-thiazol-5-yl)methylamino]benzonitrile
PubChem CID91229230
Molecular FormulaC11H7Cl2N3S
Molecular Weight284.17 g/mol
Exact Mass282.97
IUPAC Name2-[(3,4-dichloro-1,2-thiazol-5-yl)methylamino]benzonitrile
SMILESN#Cc1ccccc1NCc1snc(Cl)c1Cl
InChIInChI=1S/C11H7Cl2N3S/c12-10-9(17-16-11(10)13)6-15-8-4-2-1-3-7(8)5-14/h1-4,15H,6H2
InChIKeyDNBMZJOGXFAOPM-UHFFFAOYSA-N
XLogP3.93
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichloro-1,2-thiazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 2-[(3,4-dichloro-1,2-thiazol-5-yl)methylamino]benzonitrile (CID 91229230) is 2-[(3,4-dichloro-1,2-thiazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-[(3,4-dichloro-1,2-thiazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 2-[(3,4-dichloro-1,2-thiazol-5-yl)methylamino]benzonitrile is N#Cc1ccccc1NCc1snc(Cl)c1Cl.
What is the InChIKey of 2-[(3,4-dichloro-1,2-thiazol-5-yl)methylamino]benzonitrile?
The InChIKey is DNBMZJOGXFAOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3S/c12-10-9(17-16-11(10)13)6-15-8-4-2-1-3-7(8)5-14/h1-4,15H,6H2.
What are the key properties of 2-[(3,4-dichloro-1,2-thiazol-5-yl)methylamino]benzonitrile?
2-[(3,4-dichloro-1,2-thiazol-5-yl)methylamino]benzonitrile has a molecular weight of 284.17 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichloro-1,2-thiazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 91229230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).