2-(1,3-benzothiazol-2-yl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole

C16H9Cl2N3O2S — CID 135335745

IUPAC2-(1,3-benzothiazol-2-yl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
SMILESClc1ccc(OCc2nnc(-c3nc4ccccc4s3)o2)c(Cl)c1
InChIInChI=1S/C16H9Cl2N3O2S/c17-9-5-6-12(10(18)7-9)22-8-14-20-21-15(23-14)16-19-11-3-1-2-4-13(11)24-16/h1-7H,8H2
InChIKeyFVMBFGIHGXVNIS-UHFFFAOYSA-N
MW378.24 g/mol
LogP5.23
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole

2-(1,3-benzothiazol-2-yl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 135335745) has the molecular formula C16H9Cl2N3O2S and a molecular weight of 378.24 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
PubChem CID135335745
Molecular FormulaC16H9Cl2N3O2S
Molecular Weight378.24 g/mol
Exact Mass376.98
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
SMILESClc1ccc(OCc2nnc(-c3nc4ccccc4s3)o2)c(Cl)c1
InChIInChI=1S/C16H9Cl2N3O2S/c17-9-5-6-12(10(18)7-9)22-8-14-20-21-15(23-14)16-19-11-3-1-2-4-13(11)24-16/h1-7H,8H2
InChIKeyFVMBFGIHGXVNIS-UHFFFAOYSA-N
XLogP5.23
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.24
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]phenol
CID 712393
2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
CID 39442821
4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile
CID 2200409
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-(2,4-dichlorophenoxy)acetamide
CID 4611500
2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole
CID 91678634
2-[4-(2,4-dichlorophenoxy)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 155805409
2-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-benzothiazole
CID 16649177
2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
CID 2288974
2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole
CID 126272669
2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 3128539
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzamide
CID 47499607
3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile
CID 78814942

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole (CID 135335745) is 2-(1,3-benzothiazol-2-yl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole is Clc1ccc(OCc2nnc(-c3nc4ccccc4s3)o2)c(Cl)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is FVMBFGIHGXVNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3O2S/c17-9-5-6-12(10(18)7-9)22-8-14-20-21-15(23-14)16-19-11-3-1-2-4-13(11)24-16/h1-7H,8H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole?
2-(1,3-benzothiazol-2-yl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 378.24 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 135335745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).