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

C17H11ClN2OS — CID 2742489

IUPAC4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(COc3ccccc3Cl)n2)cc1
InChIInChI=1S/C17H11ClN2OS/c18-14-3-1-2-4-16(14)21-10-17-20-15(11-22-17)13-7-5-12(9-19)6-8-13/h1-8,11H,10H2
InChIKeyLMBFZTCLNXRFRM-UHFFFAOYSA-N
MW326.81 g/mol
LogP4.91
Rot. Bonds4

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

4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 2742489) has the molecular formula C17H11ClN2OS and a molecular weight of 326.81 g/mol. Its IUPAC name is 4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID2742489
Molecular FormulaC17H11ClN2OS
Molecular Weight326.81 g/mol
Exact Mass326.03
IUPAC Name4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(COc3ccccc3Cl)n2)cc1
InChIInChI=1S/C17H11ClN2OS/c18-14-3-1-2-4-16(14)21-10-17-20-15(11-22-17)13-7-5-12(9-19)6-8-13/h1-8,11H,10H2
InChIKeyLMBFZTCLNXRFRM-UHFFFAOYSA-N
XLogP4.91
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]benzonitrile (CID 2742489) is 4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]benzonitrile is N#Cc1ccc(-c2csc(COc3ccccc3Cl)n2)cc1.
What is the InChIKey of 4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is LMBFZTCLNXRFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2OS/c18-14-3-1-2-4-16(14)21-10-17-20-15(11-22-17)13-7-5-12(9-19)6-8-13/h1-8,11H,10H2.
What are the key properties of 4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 326.81 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 2742489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).