2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

C20H16ClN3O2S2 — CID 46435510

IUPAC2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3csc(Cc4ccc(Cl)cc4)n3)o2)cc1
InChIInChI=1S/C20H16ClN3O2S2/c1-25-17-8-4-14(5-9-17)19-23-24-20(26-19)28-12-16-11-27-18(22-16)10-13-2-6-15(21)7-3-13/h2-9,11H,10,12H2,1H3
InChIKeyOTNPBKBXPKVYJQ-UHFFFAOYSA-N
MW429.95 g/mol
LogP5.74
Rot. Bonds7

About 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 46435510) has the molecular formula C20H16ClN3O2S2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID46435510
Molecular FormulaC20H16ClN3O2S2
Molecular Weight429.95 g/mol
Exact Mass429.04
IUPAC Name2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3csc(Cc4ccc(Cl)cc4)n3)o2)cc1
InChIInChI=1S/C20H16ClN3O2S2/c1-25-17-8-4-14(5-9-17)19-23-24-20(26-19)28-12-16-11-27-18(22-16)10-13-2-6-15(21)7-3-13/h2-9,11H,10,12H2,1H3
InChIKeyOTNPBKBXPKVYJQ-UHFFFAOYSA-N
XLogP5.74
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 855861
2-(4-chlorophenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 27920170
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7816798
2-[(4-chlorophenyl)methyl]-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 46445372
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 9263800
N-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide
CID 55998030
2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 38867895
2-(4-chlorophenyl)-5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 30051927
4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 18268583
N-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 37140127
2-[(3-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 7241917
2-(4-methoxyphenyl)-5-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 42476331

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 46435510) is 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(SCc3csc(Cc4ccc(Cl)cc4)n3)o2)cc1.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is OTNPBKBXPKVYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S2/c1-25-17-8-4-14(5-9-17)19-23-24-20(26-19)28-12-16-11-27-18(22-16)10-13-2-6-15(21)7-3-13/h2-9,11H,10,12H2,1H3.
What are the key properties of 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 429.95 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 46435510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).