2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzoxazole

C35H25N3OS — CID 129148140

IUPAC2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2N(c2cc(-c3nc4ccccc4o3)cc(-c3nc4ccccc4s3)c2)c2ccccc21
InChIInChI=1S/C35H25N3OS/c1-35(2)25-11-3-7-15-29(25)38(30-16-8-4-12-26(30)35)24-20-22(33-36-27-13-5-9-17-31(27)39-33)19-23(21-24)34-37-28-14-6-10-18-32(28)40-34/h3-21H,1-2H3
InChIKeyAEARTRHZNDAPNT-UHFFFAOYSA-N
MW535.67 g/mol
LogP9.88
Rot. Bonds3

About 2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzoxazole

2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzoxazole (PubChem CID 129148140) has the molecular formula C35H25N3OS and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzoxazole
PubChem CID129148140
Molecular FormulaC35H25N3OS
Molecular Weight535.67 g/mol
Exact Mass535.17
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2N(c2cc(-c3nc4ccccc4o3)cc(-c3nc4ccccc4s3)c2)c2ccccc21
InChIInChI=1S/C35H25N3OS/c1-35(2)25-11-3-7-15-29(25)38(30-16-8-4-12-26(30)35)24-20-22(33-36-27-13-5-9-17-31(27)39-33)19-23(21-24)34-37-28-14-6-10-18-32(28)40-34/h3-21H,1-2H3
InChIKeyAEARTRHZNDAPNT-UHFFFAOYSA-N
XLogP9.88
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2'-Thiene-2,5-diylbis[5-(2-phenylpropan-2-yl)-1,3-benzoxazole]
CID 2193687
2-[2-(Furan-2-yl)quinolin-4-yl]-1,3-benzothiazole
CID 2344321
N-(3-(benzo[d]oxazol-2-yl)phenyl)benzo[d]thiazole-2-carboxamide
CID 4259062
N-(3-(benzo[d]oxazol-2-yl)phenyl)-5-(benzo[d]thiazol-2-yl)thiophene-2-carboxamide
CID 16815504
10-[4,8-Bis(1,3-benzoxazol-2-yl)-6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]phenoxazine
CID 129148181
N-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline
CID 163656216
4-[4-[3-(1,3-Benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
CID 155366211
2-[6-(1,3-Benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645285
5-methyl-2-(2-methylphenyl)-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzoxazole;bis(6-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)
CID 157941746
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-fluoronaphthalen-2-yl)naphthalen-2-amine
CID 164939167
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine
CID 165150275
6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine
CID 169040078

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzoxazole (CID 129148140) is 2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzoxazole is CC1(C)c2ccccc2N(c2cc(-c3nc4ccccc4o3)cc(-c3nc4ccccc4s3)c2)c2ccccc21.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzoxazole?
The InChIKey is AEARTRHZNDAPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3OS/c1-35(2)25-11-3-7-15-29(25)38(30-16-8-4-12-26(30)35)24-20-22(33-36-27-13-5-9-17-31(27)39-33)19-23(21-24)34-37-28-14-6-10-18-32(28)40-34/h3-21H,1-2H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzoxazole?
2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzoxazole has a molecular weight of 535.67 g/mol, XLogP of 9.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 129148140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).