2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole

C17H11ClN2O2S — CID 39411765

IUPAC2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole
SMILESClc1ccc(-c2nc(CSc3nc4ccccc4o3)co2)cc1
InChIInChI=1S/C17H11ClN2O2S/c18-12-7-5-11(6-8-12)16-19-13(9-21-16)10-23-17-20-14-3-1-2-4-15(14)22-17/h1-9H,10H2
InChIKeyIVGUQUFMLBXJPO-UHFFFAOYSA-N
MW342.81 g/mol
LogP5.43
Rot. Bonds4

About 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole

2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole (PubChem CID 39411765) has the molecular formula C17H11ClN2O2S and a molecular weight of 342.81 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole
PubChem CID39411765
Molecular FormulaC17H11ClN2O2S
Molecular Weight342.81 g/mol
Exact Mass342.02
IUPAC Name2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole
SMILESClc1ccc(-c2nc(CSc3nc4ccccc4o3)co2)cc1
InChIInChI=1S/C17H11ClN2O2S/c18-12-7-5-11(6-8-12)16-19-13(9-21-16)10-23-17-20-14-3-1-2-4-15(14)22-17/h1-9H,10H2
InChIKeyIVGUQUFMLBXJPO-UHFFFAOYSA-N
XLogP5.43
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.81
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 33275835
2-(4-chlorophenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,3-oxazole
CID 39599651
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 79583234
3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601156
2-[(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3-benzoxazole
CID 52830012
4-[(2-chlorophenyl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-oxazole
CID 55538558
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3-benzoxazole
CID 47008823
3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66104930
1-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpropan-2-amine
CID 66229491
3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline
CID 43305073
5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid
CID 62268145
5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole
CID 2408981

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole (CID 39411765) is 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole is Clc1ccc(-c2nc(CSc3nc4ccccc4o3)co2)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The InChIKey is IVGUQUFMLBXJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O2S/c18-12-7-5-11(6-8-12)16-19-13(9-21-16)10-23-17-20-14-3-1-2-4-15(14)22-17/h1-9H,10H2.
What are the key properties of 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole has a molecular weight of 342.81 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 39411765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).