2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole

C28H17N3OS — CID 140970085

IUPAC2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole
SMILESc1cc(-c2cc3ccccc3[nH]2)c(-c2nc3ccccc3s2)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C28H17N3OS/c1-2-11-20-17(8-1)16-23(29-20)18-9-7-10-19(27-30-21-12-3-5-14-24(21)32-27)26(18)28-31-22-13-4-6-15-25(22)33-28/h1-16,29H
InChIKeyPJDFFKNFBWSTCK-UHFFFAOYSA-N
MW443.53 g/mol
LogP7.92
Rot. Bonds3

About 2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole

2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 140970085) has the molecular formula C28H17N3OS and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole
PubChem CID140970085
Molecular FormulaC28H17N3OS
Molecular Weight443.53 g/mol
Exact Mass443.11
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole
SMILESc1cc(-c2cc3ccccc3[nH]2)c(-c2nc3ccccc3s2)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C28H17N3OS/c1-2-11-20-17(8-1)16-23(29-20)18-9-7-10-19(27-30-21-12-3-5-14-24(21)32-27)26(18)28-31-22-13-4-6-15-25(22)33-28/h1-16,29H
InChIKeyPJDFFKNFBWSTCK-UHFFFAOYSA-N
XLogP7.92
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-(benzo[d]oxazol-2-yl)phenyl)-5-(benzo[d]thiazol-2-yl)thiophene-2-carboxamide
CID 16815504
2-[1,5-Dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
CID 58028267
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
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
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline
CID 174247574
2-[5-(1,3-Benzothiazol-2-yl)-3,4-diphenylfuran-2-yl]-1,3-benzothiazole
CID 168354683
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55497237
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 1335220
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(5-{[(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino}-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4022657

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole (CID 140970085) is 2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole is c1cc(-c2cc3ccccc3[nH]2)c(-c2nc3ccccc3s2)c(-c2nc3ccccc3o2)c1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole?
The InChIKey is PJDFFKNFBWSTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3OS/c1-2-11-20-17(8-1)16-23(29-20)18-9-7-10-19(27-30-21-12-3-5-14-24(21)32-27)26(18)28-31-22-13-4-6-15-25(22)33-28/h1-16,29H.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole?
2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 443.53 g/mol, XLogP of 7.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)-3-(1H-indol-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 140970085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).