2-[[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]sulfinylmethyl]-4,5-diphenyl-1,3-oxazole

C35H26N4O3S — CID 155519743

IUPAC2-[[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]sulfinylmethyl]-4,5-diphenyl-1,3-oxazole
SMILESCOc1ccc2cc(-c3cn(-c4ccc(S(=O)Cc5nc(-c6ccccc6)c(-c6ccccc6)o5)cc4)nn3)ccc2c1
InChIInChI=1S/C35H26N4O3S/c1-41-30-17-14-26-20-28(13-12-27(26)21-30)32-22-39(38-37-32)29-15-18-31(19-16-29)43(40)23-33-36-34(24-8-4-2-5-9-24)35(42-33)25-10-6-3-7-11-25/h2-22H,23H2,1H3
InChIKeyICPIMXGIPNXOSH-UHFFFAOYSA-N
MW582.69 g/mol
LogP7.73
Rot. Bonds8

About 2-[[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]sulfinylmethyl]-4,5-diphenyl-1,3-oxazole

2-[[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]sulfinylmethyl]-4,5-diphenyl-1,3-oxazole (PubChem CID 155519743) has the molecular formula C35H26N4O3S and a molecular weight of 582.69 g/mol. Its IUPAC name is 2-[[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]sulfinylmethyl]-4,5-diphenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]sulfinylmethyl]-4,5-diphenyl-1,3-oxazole
PubChem CID155519743
Molecular FormulaC35H26N4O3S
Molecular Weight582.69 g/mol
Exact Mass582.17
IUPAC Name2-[[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]sulfinylmethyl]-4,5-diphenyl-1,3-oxazole
SMILESCOc1ccc2cc(-c3cn(-c4ccc(S(=O)Cc5nc(-c6ccccc6)c(-c6ccccc6)o5)cc4)nn3)ccc2c1
InChIInChI=1S/C35H26N4O3S/c1-41-30-17-14-26-20-28(13-12-27(26)21-30)32-22-39(38-37-32)29-15-18-31(19-16-29)43(40)23-33-36-34(24-8-4-2-5-9-24)35(42-33)25-10-6-3-7-11-25/h2-22H,23H2,1H3
InChIKeyICPIMXGIPNXOSH-UHFFFAOYSA-N
XLogP7.73
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]sulfinylmethyl]-4,5-diphenyl-1,3-oxazole?
The IUPAC name of 2-[[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]sulfinylmethyl]-4,5-diphenyl-1,3-oxazole (CID 155519743) is 2-[[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]sulfinylmethyl]-4,5-diphenyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]sulfinylmethyl]-4,5-diphenyl-1,3-oxazole?
The canonical SMILES for 2-[[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]sulfinylmethyl]-4,5-diphenyl-1,3-oxazole is COc1ccc2cc(-c3cn(-c4ccc(S(=O)Cc5nc(-c6ccccc6)c(-c6ccccc6)o5)cc4)nn3)ccc2c1.
What is the InChIKey of 2-[[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]sulfinylmethyl]-4,5-diphenyl-1,3-oxazole?
The InChIKey is ICPIMXGIPNXOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4O3S/c1-41-30-17-14-26-20-28(13-12-27(26)21-30)32-22-39(38-37-32)29-15-18-31(19-16-29)43(40)23-33-36-34(24-8-4-2-5-9-24)35(42-33)25-10-6-3-7-11-25/h2-22H,23H2,1H3.
What are the key properties of 2-[[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]sulfinylmethyl]-4,5-diphenyl-1,3-oxazole?
2-[[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]sulfinylmethyl]-4,5-diphenyl-1,3-oxazole has a molecular weight of 582.69 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]sulfinylmethyl]-4,5-diphenyl-1,3-oxazole is sourced from PubChem (CID 155519743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).