5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole

C16H10ClN3OS2 — CID 9414835

IUPAC5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1cccc(-c2noc(CSc3nc4ccccc4s3)n2)c1
InChIInChI=1S/C16H10ClN3OS2/c17-11-5-3-4-10(8-11)15-19-14(21-20-15)9-22-16-18-12-6-1-2-7-13(12)23-16/h1-8H,9H2
InChIKeyWUDNJBODCAJSOG-UHFFFAOYSA-N
MW359.86 g/mol
LogP5.29
Rot. Bonds4

About 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole

5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 9414835) has the molecular formula C16H10ClN3OS2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
PubChem CID9414835
Molecular FormulaC16H10ClN3OS2
Molecular Weight359.86 g/mol
Exact Mass359.00
IUPAC Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1cccc(-c2noc(CSc3nc4ccccc4s3)n2)c1
InChIInChI=1S/C16H10ClN3OS2/c17-11-5-3-4-10(8-11)15-19-14(21-20-15)9-22-16-18-12-6-1-2-7-13(12)23-16/h1-8H,9H2
InChIKeyWUDNJBODCAJSOG-UHFFFAOYSA-N
XLogP5.29
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.86
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 7756785
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(4-bromophenyl)-1,2,4-oxadiazole
CID 2927097
3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 27715048
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103
5-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridin-2-amine
CID 43301670
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine
CID 24578454
5-[(5-bromo-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 67070992
3-(3-methoxyphenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 7837039
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopentylquinazolin-4-one
CID 27715719
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole
CID 17398759
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 91623463

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole (CID 9414835) is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole is Clc1cccc(-c2noc(CSc3nc4ccccc4s3)n2)c1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is WUDNJBODCAJSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3OS2/c17-11-5-3-4-10(8-11)15-19-14(21-20-15)9-22-16-18-12-6-1-2-7-13(12)23-16/h1-8H,9H2.
What are the key properties of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole?
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 359.86 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 9414835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).