2-[phenyl(thiophen-3-yl)methyl]-1,3-benzoxazole

C18H13NOS — CID 177462064

IUPAC2-[phenyl(thiophen-3-yl)methyl]-1,3-benzoxazole
SMILESc1ccc(C(c2ccsc2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C18H13NOS/c1-2-6-13(7-3-1)17(14-10-11-21-12-14)18-19-15-8-4-5-9-16(15)20-18/h1-12,17H
InChIKeyPGYFEZMQEZQCBO-UHFFFAOYSA-N
MW291.38 g/mol
LogP5.07
Rot. Bonds3

About 2-[phenyl(thiophen-3-yl)methyl]-1,3-benzoxazole

2-[phenyl(thiophen-3-yl)methyl]-1,3-benzoxazole (PubChem CID 177462064) has the molecular formula C18H13NOS and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[phenyl(thiophen-3-yl)methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[phenyl(thiophen-3-yl)methyl]-1,3-benzoxazole
PubChem CID177462064
Molecular FormulaC18H13NOS
Molecular Weight291.38 g/mol
Exact Mass291.07
IUPAC Name2-[phenyl(thiophen-3-yl)methyl]-1,3-benzoxazole
SMILESc1ccc(C(c2ccsc2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C18H13NOS/c1-2-6-13(7-3-1)17(14-10-11-21-12-14)18-19-15-8-4-5-9-16(15)20-18/h1-12,17H
InChIKeyPGYFEZMQEZQCBO-UHFFFAOYSA-N
XLogP5.07
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.38
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine
CID 62842604
2-(1,3-benzoxazol-2-yl)-2-phenylethanamine
CID 55129005
2-(dibromomethyl)-1,3-benzoxazole
CID 91619168
[1,3-benzoxazol-2-yl(trimethylsilyl)methyl]-trimethylsilane
CID 58835908
2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
CID 91673709
3-[(4-tert-butylphenyl)-phenylmethyl]thiophene
CID 132547015
2-heptan-4-yl-1,3-benzoxazole
CID 71228130
2-(1-phenylbutan-2-yl)-1,3-benzoxazole
CID 166439592
N-benzhydryl-1,3-benzoxazol-2-amine
CID 24632077
zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate)
CID 88687444
2-(1-phenylethoxy)-1,3-benzoxazole
CID 13127042
2-(1,3-benzoxazol-2-yl)-3-methylbutan-1-ol
CID 116999943

Frequently Asked Questions

What is the IUPAC name of 2-[phenyl(thiophen-3-yl)methyl]-1,3-benzoxazole?
The IUPAC name of 2-[phenyl(thiophen-3-yl)methyl]-1,3-benzoxazole (CID 177462064) is 2-[phenyl(thiophen-3-yl)methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[phenyl(thiophen-3-yl)methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[phenyl(thiophen-3-yl)methyl]-1,3-benzoxazole is c1ccc(C(c2ccsc2)c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[phenyl(thiophen-3-yl)methyl]-1,3-benzoxazole?
The InChIKey is PGYFEZMQEZQCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NOS/c1-2-6-13(7-3-1)17(14-10-11-21-12-14)18-19-15-8-4-5-9-16(15)20-18/h1-12,17H.
What are the key properties of 2-[phenyl(thiophen-3-yl)methyl]-1,3-benzoxazole?
2-[phenyl(thiophen-3-yl)methyl]-1,3-benzoxazole has a molecular weight of 291.38 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl(thiophen-3-yl)methyl]-1,3-benzoxazole is sourced from PubChem (CID 177462064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).