2-[4-(1,3-benzothiazol-2-yl)benzo[e][1,3]benzoxazol-2-yl]phenol

C24H14N2O2S — CID 137084455

IUPAC2-[4-(1,3-benzothiazol-2-yl)benzo[e][1,3]benzoxazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(o1)c(-c1nc3ccccc3s1)cc1ccccc12
InChIInChI=1S/C24H14N2O2S/c27-19-11-5-3-9-16(19)23-26-21-15-8-2-1-7-14(15)13-17(22(21)28-23)24-25-18-10-4-6-12-20(18)29-24/h1-13,27H
InChIKeyBNJQYQQRWXQJGV-UHFFFAOYSA-N
MW394.46 g/mol
LogP6.63
Rot. Bonds2

About 2-[4-(1,3-benzothiazol-2-yl)benzo[e][1,3]benzoxazol-2-yl]phenol

2-[4-(1,3-benzothiazol-2-yl)benzo[e][1,3]benzoxazol-2-yl]phenol (PubChem CID 137084455) has the molecular formula C24H14N2O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)benzo[e][1,3]benzoxazol-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)benzo[e][1,3]benzoxazol-2-yl]phenol
PubChem CID137084455
Molecular FormulaC24H14N2O2S
Molecular Weight394.46 g/mol
Exact Mass394.08
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)benzo[e][1,3]benzoxazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(o1)c(-c1nc3ccccc3s1)cc1ccccc12
InChIInChI=1S/C24H14N2O2S/c27-19-11-5-3-9-16(19)23-26-21-15-8-2-1-7-14(15)13-17(22(21)28-23)24-25-18-10-4-6-12-20(18)29-24/h1-13,27H
InChIKeyBNJQYQQRWXQJGV-UHFFFAOYSA-N
XLogP6.63
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.46
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Phenanthro[9,10-d][1,3]oxazol-2-ylphenol
CID 136074738
4-(1,3-Benzoxazol-2-yl)-2-methyl-benzo[e][1,3]benzoxazole
CID 86576187
3-(1,3-Benzoxazol-2(3H)-ylidene)naphthalen-2(3H)-one
CID 135838405
2-[1,5-Dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
CID 58028267
1-Fluoro-3-(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol
CID 136420453
benzo[h]chromen-2-one;3-(1,3-benzothiazol-2-yl)benzo[h]chromen-2-one;3-(1,3-benzoxazol-2-yl)benzo[h]chromen-2-one;4-fluorobenzo[h]chromen-2-one;2-(4-fluorophenyl)benzo[f]chromen-3-one;4-methoxybenzo[h]chromen-2-one;4-methylbenzo[h]chromen-2-one;4-O-(3-oxobenzo[f]chromen-2-yl) 1-O-phenyl benzene-1,4-dicarboxylate;3-phenylbenzo[h]chromen-2-one;4-(trifluoromethoxy)benzo[h]chromen-2-one
CID 159111183
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
[5-(Naphtho[2,1-d]oxazol-2-yl)thiophene-2-yl]-phenylmethanone
CID 129758248
2-(5-Nitro-2-thienyl)phenanthro[9,10-d]oxazole
CID 129768499
2-(5-Acetyl-2-thienyl)phenanthro[9,10-d]oxazole
CID 129768649
2-(5-Benzoyl-2-thienyl)phenanthro[9,10-d]oxazole
CID 129768832

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)benzo[e][1,3]benzoxazol-2-yl]phenol?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)benzo[e][1,3]benzoxazol-2-yl]phenol (CID 137084455) is 2-[4-(1,3-benzothiazol-2-yl)benzo[e][1,3]benzoxazol-2-yl]phenol.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)benzo[e][1,3]benzoxazol-2-yl]phenol?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)benzo[e][1,3]benzoxazol-2-yl]phenol is Oc1ccccc1-c1nc2c(o1)c(-c1nc3ccccc3s1)cc1ccccc12.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)benzo[e][1,3]benzoxazol-2-yl]phenol?
The InChIKey is BNJQYQQRWXQJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O2S/c27-19-11-5-3-9-16(19)23-26-21-15-8-2-1-7-14(15)13-17(22(21)28-23)24-25-18-10-4-6-12-20(18)29-24/h1-13,27H.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)benzo[e][1,3]benzoxazol-2-yl]phenol?
2-[4-(1,3-benzothiazol-2-yl)benzo[e][1,3]benzoxazol-2-yl]phenol has a molecular weight of 394.46 g/mol, XLogP of 6.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)benzo[e][1,3]benzoxazol-2-yl]phenol is sourced from PubChem (CID 137084455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).