2-methyl-5-[4-[5-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]-1,3-oxazole

C36H24N2O2S — CID 163657746

IUPAC2-methyl-5-[4-[5-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]-1,3-oxazole
SMILESCc1ncc(-c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc(-c6cnc(C)o6)cc5)c5ccccc5c34)cc2)o1
InChIInChI=1S/C36H24N2O2S/c1-21-37-19-32(39-21)25-11-7-23(8-12-25)27-15-16-30-34(17-27)41-35-18-31(28-5-3-4-6-29(28)36(30)35)24-9-13-26(14-10-24)33-20-38-22(2)40-33/h3-20H,1-2H3
InChIKeyIRSJSJJTUWLROR-UHFFFAOYSA-N
MW548.67 g/mol
LogP10.47
Rot. Bonds4

About 2-methyl-5-[4-[5-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]-1,3-oxazole

2-methyl-5-[4-[5-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]-1,3-oxazole (PubChem CID 163657746) has the molecular formula C36H24N2O2S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-methyl-5-[4-[5-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-methyl-5-[4-[5-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]-1,3-oxazole
PubChem CID163657746
Molecular FormulaC36H24N2O2S
Molecular Weight548.67 g/mol
Exact Mass548.16
IUPAC Name2-methyl-5-[4-[5-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]-1,3-oxazole
SMILESCc1ncc(-c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc(-c6cnc(C)o6)cc5)c5ccccc5c34)cc2)o1
InChIInChI=1S/C36H24N2O2S/c1-21-37-19-32(39-21)25-11-7-23(8-12-25)27-15-16-30-34(17-27)41-35-18-31(28-5-3-4-6-29(28)36(30)35)24-9-13-26(14-10-24)33-20-38-22(2)40-33/h3-20H,1-2H3
InChIKeyIRSJSJJTUWLROR-UHFFFAOYSA-N
XLogP10.47
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[5-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]-1,3-oxazole?
The IUPAC name of 2-methyl-5-[4-[5-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]-1,3-oxazole (CID 163657746) is 2-methyl-5-[4-[5-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 2-methyl-5-[4-[5-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 2-methyl-5-[4-[5-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]-1,3-oxazole is Cc1ncc(-c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc(-c6cnc(C)o6)cc5)c5ccccc5c34)cc2)o1.
What is the InChIKey of 2-methyl-5-[4-[5-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]-1,3-oxazole?
The InChIKey is IRSJSJJTUWLROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2O2S/c1-21-37-19-32(39-21)25-11-7-23(8-12-25)27-15-16-30-34(17-27)41-35-18-31(28-5-3-4-6-29(28)36(30)35)24-9-13-26(14-10-24)33-20-38-22(2)40-33/h3-20H,1-2H3.
What are the key properties of 2-methyl-5-[4-[5-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]-1,3-oxazole?
2-methyl-5-[4-[5-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]-1,3-oxazole has a molecular weight of 548.67 g/mol, XLogP of 10.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[5-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 163657746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).