2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile

C15H10N2S — CID 14762304

IUPAC2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C15H10N2S/c16-10-9-11-5-7-12(8-6-11)15-17-13-3-1-2-4-14(13)18-15/h1-8H,9H2
InChIKeyMYNISZRPOXGPBL-UHFFFAOYSA-N
MW250.33 g/mol
LogP4.03
Rot. Bonds2

About 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile

2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile (PubChem CID 14762304) has the molecular formula C15H10N2S and a molecular weight of 250.33 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile
PubChem CID14762304
Molecular FormulaC15H10N2S
Molecular Weight250.33 g/mol
Exact Mass250.06
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C15H10N2S/c16-10-9-11-5-7-12(8-6-11)15-17-13-3-1-2-4-14(13)18-15/h1-8H,9H2
InChIKeyMYNISZRPOXGPBL-UHFFFAOYSA-N
XLogP4.03
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile (CID 14762304) is 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile is N#CCc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile?
The InChIKey is MYNISZRPOXGPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2S/c16-10-9-11-5-7-12(8-6-11)15-17-13-3-1-2-4-14(13)18-15/h1-8H,9H2.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile?
2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile has a molecular weight of 250.33 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile is sourced from PubChem (CID 14762304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).