2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole

C36H24N2OS — CID 167017444

IUPAC2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
SMILESC1=CC(c2cc(-c3ccc4ccccc4c3)cc(-c3nc4ccccc4s3)c2)CC=C1c1nc2ccccc2o1
InChIInChI=1S/C36H24N2OS/c1-2-8-26-19-27(18-15-23(26)7-1)29-20-28(21-30(22-29)36-38-32-10-4-6-12-34(32)40-36)24-13-16-25(17-14-24)35-37-31-9-3-5-11-33(31)39-35/h1-13,15-22,24H,14H2
InChIKeyHGOMRNZFKXSRGB-UHFFFAOYSA-N
MW532.67 g/mol
LogP10.05
Rot. Bonds4

About 2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole

2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole (PubChem CID 167017444) has the molecular formula C36H24N2OS and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
PubChem CID167017444
Molecular FormulaC36H24N2OS
Molecular Weight532.67 g/mol
Exact Mass532.16
IUPAC Name2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
SMILESC1=CC(c2cc(-c3ccc4ccccc4c3)cc(-c3nc4ccccc4s3)c2)CC=C1c1nc2ccccc2o1
InChIInChI=1S/C36H24N2OS/c1-2-8-26-19-27(18-15-23(26)7-1)29-20-28(21-30(22-29)36-38-32-10-4-6-12-34(32)40-36)24-13-16-25(17-14-24)35-37-31-9-3-5-11-33(31)39-35/h1-13,15-22,24H,14H2
InChIKeyHGOMRNZFKXSRGB-UHFFFAOYSA-N
XLogP10.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 167017597
2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 168844879
2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole
CID 167017528
2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
CID 89218061
2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole
CID 163665901
2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
CID 170047525
2-[5-[6-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole
CID 56943829
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 176740318
2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 70829910
2-(2-quinolin-2-yl-1,3-benzothiazol-5-yl)-1,3-benzoxazole
CID 123231503
2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole
CID 164783951

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole (CID 167017444) is 2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole is C1=CC(c2cc(-c3ccc4ccccc4c3)cc(-c3nc4ccccc4s3)c2)CC=C1c1nc2ccccc2o1.
What is the InChIKey of 2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?
The InChIKey is HGOMRNZFKXSRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2OS/c1-2-8-26-19-27(18-15-23(26)7-1)29-20-28(21-30(22-29)36-38-32-10-4-6-12-34(32)40-36)24-13-16-25(17-14-24)35-37-31-9-3-5-11-33(31)39-35/h1-13,15-22,24H,14H2.
What are the key properties of 2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole?
2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole has a molecular weight of 532.67 g/mol, XLogP of 10.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 167017444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).