4-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]benzonitrile

C26H15N3O2S — CID 46214382

IUPAC4-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C26H15N3O2S/c27-16-17-7-9-18(10-8-17)21-4-3-15-28-25(21)31-20-13-11-19(12-14-20)24(30)26-29-22-5-1-2-6-23(22)32-26/h1-15H
InChIKeySQVOZUUBMZHGHN-UHFFFAOYSA-N
MW433.49 g/mol
LogP6.25
Rot. Bonds5

About 4-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]benzonitrile

4-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]benzonitrile (PubChem CID 46214382) has the molecular formula C26H15N3O2S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]benzonitrile
PubChem CID46214382
Molecular FormulaC26H15N3O2S
Molecular Weight433.49 g/mol
Exact Mass433.09
IUPAC Name4-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C26H15N3O2S/c27-16-17-7-9-18(10-8-17)21-4-3-15-28-25(21)31-20-13-11-19(12-14-20)24(30)26-29-22-5-1-2-6-23(22)32-26/h1-15H
InChIKeySQVOZUUBMZHGHN-UHFFFAOYSA-N
XLogP6.25
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.49
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]benzonitrile (CID 46214382) is 4-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]benzonitrile is N#Cc1ccc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of 4-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]benzonitrile?
The InChIKey is SQVOZUUBMZHGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N3O2S/c27-16-17-7-9-18(10-8-17)21-4-3-15-28-25(21)31-20-13-11-19(12-14-20)24(30)26-29-22-5-1-2-6-23(22)32-26/h1-15H.
What are the key properties of 4-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]benzonitrile?
4-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]benzonitrile has a molecular weight of 433.49 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 46214382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).