(E)-2-(1,3-benzoxazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile

C18H10N2OS2 — CID 57395005

IUPAC(E)-2-(1,3-benzoxazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2cccs2)s1)c1nc2ccccc2o1
InChIInChI=1S/C18H10N2OS2/c19-11-12(18-20-14-4-1-2-5-15(14)21-18)10-13-7-8-17(23-13)16-6-3-9-22-16/h1-10H/b12-10+
InChIKeyNDBYWSFBFCFGLK-ZRDIBKRKSA-N
MW334.43 g/mol
LogP5.68
Rot. Bonds3

About (E)-2-(1,3-benzoxazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile

(E)-2-(1,3-benzoxazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile (PubChem CID 57395005) has the molecular formula C18H10N2OS2 and a molecular weight of 334.43 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzoxazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
PubChem CID57395005
Molecular FormulaC18H10N2OS2
Molecular Weight334.43 g/mol
Exact Mass334.02
IUPAC Name(E)-2-(1,3-benzoxazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2cccs2)s1)c1nc2ccccc2o1
InChIInChI=1S/C18H10N2OS2/c19-11-12(18-20-14-4-1-2-5-15(14)21-18)10-13-7-8-17(23-13)16-6-3-9-22-16/h1-10H/b12-10+
InChIKeyNDBYWSFBFCFGLK-ZRDIBKRKSA-N
XLogP5.68
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.43
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile (CID 57395005) is (E)-2-(1,3-benzoxazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzoxazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(-c2cccs2)s1)c1nc2ccccc2o1.
What is the InChIKey of (E)-2-(1,3-benzoxazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is NDBYWSFBFCFGLK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H10N2OS2/c19-11-12(18-20-14-4-1-2-5-15(14)21-18)10-13-7-8-17(23-13)16-6-3-9-22-16/h1-10H/b12-10+.
What are the key properties of (E)-2-(1,3-benzoxazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile?
(E)-2-(1,3-benzoxazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 334.43 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzoxazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 57395005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).