(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enenitrile

C14H8N2OS2 — CID 1242818

IUPAC(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccco1)Sc1nc2ccccc2s1
InChIInChI=1S/C14H8N2OS2/c15-9-11(8-10-4-3-7-17-10)18-14-16-12-5-1-2-6-13(12)19-14/h1-8H/b11-8+
InChIKeyUOZULYVTECBXNM-DHZHZOJOSA-N
MW284.37 g/mol
LogP4.55
Rot. Bonds3

About (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enenitrile (PubChem CID 1242818) has the molecular formula C14H8N2OS2 and a molecular weight of 284.37 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enenitrile
PubChem CID1242818
Molecular FormulaC14H8N2OS2
Molecular Weight284.37 g/mol
Exact Mass284.01
IUPAC Name(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccco1)Sc1nc2ccccc2s1
InChIInChI=1S/C14H8N2OS2/c15-9-11(8-10-4-3-7-17-10)18-14-16-12-5-1-2-6-13(12)19-14/h1-8H/b11-8+
InChIKeyUOZULYVTECBXNM-DHZHZOJOSA-N
XLogP4.55
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 54.55
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-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enenitrile (CID 1242818) is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccco1)Sc1nc2ccccc2s1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enenitrile?
The InChIKey is UOZULYVTECBXNM-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H8N2OS2/c15-9-11(8-10-4-3-7-17-10)18-14-16-12-5-1-2-6-13(12)19-14/h1-8H/b11-8+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enenitrile has a molecular weight of 284.37 g/mol, XLogP of 4.55, 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-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enenitrile is sourced from PubChem (CID 1242818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).