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

C12H9ClN2S — CID 18621652

IUPAC3-[5-(chloromethyl)-2-methyl-1,3-thiazol-4-yl]benzonitrile
SMILESCc1nc(-c2cccc(C#N)c2)c(CCl)s1
InChIInChI=1S/C12H9ClN2S/c1-8-15-12(11(6-13)16-8)10-4-2-3-9(5-10)7-14/h2-5H,6H2,1H3
InChIKeyINFZZECXLIUNMD-UHFFFAOYSA-N
MW248.74 g/mol
LogP3.73
Rot. Bonds2

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

3-[5-(chloromethyl)-2-methyl-1,3-thiazol-4-yl]benzonitrile (PubChem CID 18621652) has the molecular formula C12H9ClN2S and a molecular weight of 248.74 g/mol. Its IUPAC name is 3-[5-(chloromethyl)-2-methyl-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(chloromethyl)-2-methyl-1,3-thiazol-4-yl]benzonitrile
PubChem CID18621652
Molecular FormulaC12H9ClN2S
Molecular Weight248.74 g/mol
Exact Mass248.02
IUPAC Name3-[5-(chloromethyl)-2-methyl-1,3-thiazol-4-yl]benzonitrile
SMILESCc1nc(-c2cccc(C#N)c2)c(CCl)s1
InChIInChI=1S/C12H9ClN2S/c1-8-15-12(11(6-13)16-8)10-4-2-3-9(5-10)7-14/h2-5H,6H2,1H3
InChIKeyINFZZECXLIUNMD-UHFFFAOYSA-N
XLogP3.73
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.74
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[5-(chloromethyl)-2-methyl-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[5-(chloromethyl)-2-methyl-1,3-thiazol-4-yl]benzonitrile (CID 18621652) is 3-[5-(chloromethyl)-2-methyl-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[5-(chloromethyl)-2-methyl-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[5-(chloromethyl)-2-methyl-1,3-thiazol-4-yl]benzonitrile is Cc1nc(-c2cccc(C#N)c2)c(CCl)s1.
What is the InChIKey of 3-[5-(chloromethyl)-2-methyl-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is INFZZECXLIUNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2S/c1-8-15-12(11(6-13)16-8)10-4-2-3-9(5-10)7-14/h2-5H,6H2,1H3.
What are the key properties of 3-[5-(chloromethyl)-2-methyl-1,3-thiazol-4-yl]benzonitrile?
3-[5-(chloromethyl)-2-methyl-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 248.74 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(chloromethyl)-2-methyl-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 18621652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).