2-[1-(1,3-benzoxazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)methyl]-2-pyridinyl]-1,3-benzoxazole

C34H21N5O2S2 — CID 67295014

IUPAC2-[1-(1,3-benzoxazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)methyl]-2-pyridinyl]-1,3-benzoxazole
SMILESC1=CN(c2nc3ccccc3o2)C(c2nc3ccccc3o2)(C(c2nc3ccccc3s2)c2nc3ccccc3s2)C=C1
InChIInChI=1S/C34H21N5O2S2/c1-5-15-25-21(11-1)37-32(40-25)34(19-9-10-20-39(34)33-38-22-12-2-6-16-26(22)41-33)29(30-35-23-13-3-7-17-27(23)42-30)31-36-24-14-4-8-18-28(24)43-31/h1-20,29H
InChIKeySXRUCEAUVMYJHT-UHFFFAOYSA-N
MW595.71 g/mol
LogP8.81
Rot. Bonds5

About 2-[1-(1,3-benzoxazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)methyl]-2-pyridinyl]-1,3-benzoxazole

2-[1-(1,3-benzoxazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)methyl]-2-pyridinyl]-1,3-benzoxazole (PubChem CID 67295014) has the molecular formula C34H21N5O2S2 and a molecular weight of 595.71 g/mol. Its IUPAC name is 2-[1-(1,3-benzoxazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)methyl]-2-pyridinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-(1,3-benzoxazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)methyl]-2-pyridinyl]-1,3-benzoxazole
PubChem CID67295014
Molecular FormulaC34H21N5O2S2
Molecular Weight595.71 g/mol
Exact Mass595.11
IUPAC Name2-[1-(1,3-benzoxazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)methyl]-2-pyridinyl]-1,3-benzoxazole
SMILESC1=CN(c2nc3ccccc3o2)C(c2nc3ccccc3o2)(C(c2nc3ccccc3s2)c2nc3ccccc3s2)C=C1
InChIInChI=1S/C34H21N5O2S2/c1-5-15-25-21(11-1)37-32(40-25)34(19-9-10-20-39(34)33-38-22-12-2-6-16-26(22)41-33)29(30-35-23-13-3-7-17-27(23)42-30)31-36-24-14-4-8-18-28(24)43-31/h1-20,29H
InChIKeySXRUCEAUVMYJHT-UHFFFAOYSA-N
XLogP8.81
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzoxazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)methyl]-2-pyridinyl]-1,3-benzoxazole?
The IUPAC name of 2-[1-(1,3-benzoxazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)methyl]-2-pyridinyl]-1,3-benzoxazole (CID 67295014) is 2-[1-(1,3-benzoxazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)methyl]-2-pyridinyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-(1,3-benzoxazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)methyl]-2-pyridinyl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-(1,3-benzoxazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)methyl]-2-pyridinyl]-1,3-benzoxazole is C1=CN(c2nc3ccccc3o2)C(c2nc3ccccc3o2)(C(c2nc3ccccc3s2)c2nc3ccccc3s2)C=C1.
What is the InChIKey of 2-[1-(1,3-benzoxazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)methyl]-2-pyridinyl]-1,3-benzoxazole?
The InChIKey is SXRUCEAUVMYJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N5O2S2/c1-5-15-25-21(11-1)37-32(40-25)34(19-9-10-20-39(34)33-38-22-12-2-6-16-26(22)41-33)29(30-35-23-13-3-7-17-27(23)42-30)31-36-24-14-4-8-18-28(24)43-31/h1-20,29H.
What are the key properties of 2-[1-(1,3-benzoxazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)methyl]-2-pyridinyl]-1,3-benzoxazole?
2-[1-(1,3-benzoxazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)methyl]-2-pyridinyl]-1,3-benzoxazole has a molecular weight of 595.71 g/mol, XLogP of 8.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzoxazol-2-yl)-2-[bis(1,3-benzothiazol-2-yl)methyl]-2-pyridinyl]-1,3-benzoxazole is sourced from PubChem (CID 67295014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).