2-(3-chloro-4-propan-2-yloxyphenyl)-5-phenyl-1,3,4-thiadiazole

C17H15ClN2OS — CID 127027154

IUPAC2-(3-chloro-4-propan-2-yloxyphenyl)-5-phenyl-1,3,4-thiadiazole
SMILESCC(C)Oc1ccc(-c2nnc(-c3ccccc3)s2)cc1Cl
InChIInChI=1S/C17H15ClN2OS/c1-11(2)21-15-9-8-13(10-14(15)18)17-20-19-16(22-17)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyWPJRYVTWFLCDLL-UHFFFAOYSA-N
MW330.84 g/mol
LogP5.31
Rot. Bonds4

About 2-(3-chloro-4-propan-2-yloxyphenyl)-5-phenyl-1,3,4-thiadiazole

2-(3-chloro-4-propan-2-yloxyphenyl)-5-phenyl-1,3,4-thiadiazole (PubChem CID 127027154) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-(3-chloro-4-propan-2-yloxyphenyl)-5-phenyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-chloro-4-propan-2-yloxyphenyl)-5-phenyl-1,3,4-thiadiazole
PubChem CID127027154
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name2-(3-chloro-4-propan-2-yloxyphenyl)-5-phenyl-1,3,4-thiadiazole
SMILESCC(C)Oc1ccc(-c2nnc(-c3ccccc3)s2)cc1Cl
InChIInChI=1S/C17H15ClN2OS/c1-11(2)21-15-9-8-13(10-14(15)18)17-20-19-16(22-17)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyWPJRYVTWFLCDLL-UHFFFAOYSA-N
XLogP5.31
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.84
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-phenyl-1,3,4-thiadiazole?
The IUPAC name of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-phenyl-1,3,4-thiadiazole (CID 127027154) is 2-(3-chloro-4-propan-2-yloxyphenyl)-5-phenyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-chloro-4-propan-2-yloxyphenyl)-5-phenyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-chloro-4-propan-2-yloxyphenyl)-5-phenyl-1,3,4-thiadiazole is CC(C)Oc1ccc(-c2nnc(-c3ccccc3)s2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-phenyl-1,3,4-thiadiazole?
The InChIKey is WPJRYVTWFLCDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c1-11(2)21-15-9-8-13(10-14(15)18)17-20-19-16(22-17)12-6-4-3-5-7-12/h3-11H,1-2H3.
What are the key properties of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-phenyl-1,3,4-thiadiazole?
2-(3-chloro-4-propan-2-yloxyphenyl)-5-phenyl-1,3,4-thiadiazole has a molecular weight of 330.84 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propan-2-yloxyphenyl)-5-phenyl-1,3,4-thiadiazole is sourced from PubChem (CID 127027154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).