4-[4-[(4-chlorophenoxy)methyl]phenyl]thiadiazole

C15H11ClN2OS — CID 2739152

IUPAC4-[4-[(4-chlorophenoxy)methyl]phenyl]thiadiazole
SMILESClc1ccc(OCc2ccc(-c3csnn3)cc2)cc1
InChIInChI=1S/C15H11ClN2OS/c16-13-5-7-14(8-6-13)19-9-11-1-3-12(4-2-11)15-10-20-18-17-15/h1-8,10H,9H2
InChIKeyOZDIHBKYNBXUPK-UHFFFAOYSA-N
MW302.79 g/mol
LogP4.44
Rot. Bonds4

About 4-[4-[(4-chlorophenoxy)methyl]phenyl]thiadiazole

4-[4-[(4-chlorophenoxy)methyl]phenyl]thiadiazole (PubChem CID 2739152) has the molecular formula C15H11ClN2OS and a molecular weight of 302.79 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenoxy)methyl]phenyl]thiadiazole.

Molecular Properties

Compound Name4-[4-[(4-chlorophenoxy)methyl]phenyl]thiadiazole
PubChem CID2739152
Molecular FormulaC15H11ClN2OS
Molecular Weight302.79 g/mol
Exact Mass302.03
IUPAC Name4-[4-[(4-chlorophenoxy)methyl]phenyl]thiadiazole
SMILESClc1ccc(OCc2ccc(-c3csnn3)cc2)cc1
InChIInChI=1S/C15H11ClN2OS/c16-13-5-7-14(8-6-13)19-9-11-1-3-12(4-2-11)15-10-20-18-17-15/h1-8,10H,9H2
InChIKeyOZDIHBKYNBXUPK-UHFFFAOYSA-N
XLogP4.44
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenoxy)methyl]phenyl]thiadiazole?
The IUPAC name of 4-[4-[(4-chlorophenoxy)methyl]phenyl]thiadiazole (CID 2739152) is 4-[4-[(4-chlorophenoxy)methyl]phenyl]thiadiazole.
What is the SMILES notation for 4-[4-[(4-chlorophenoxy)methyl]phenyl]thiadiazole?
The canonical SMILES for 4-[4-[(4-chlorophenoxy)methyl]phenyl]thiadiazole is Clc1ccc(OCc2ccc(-c3csnn3)cc2)cc1.
What is the InChIKey of 4-[4-[(4-chlorophenoxy)methyl]phenyl]thiadiazole?
The InChIKey is OZDIHBKYNBXUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2OS/c16-13-5-7-14(8-6-13)19-9-11-1-3-12(4-2-11)15-10-20-18-17-15/h1-8,10H,9H2.
What are the key properties of 4-[4-[(4-chlorophenoxy)methyl]phenyl]thiadiazole?
4-[4-[(4-chlorophenoxy)methyl]phenyl]thiadiazole has a molecular weight of 302.79 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenoxy)methyl]phenyl]thiadiazole is sourced from PubChem (CID 2739152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).