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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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).