(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile

C15H8ClN3S — CID 25336065

IUPAC(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccnc1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C15H8ClN3S/c16-12-3-4-14-13(7-12)19-15(20-14)11(8-17)6-10-2-1-5-18-9-10/h1-7,9H/b11-6+
InChIKeyHDCJZVGNMVNTFQ-IZZDOVSWSA-N
MW297.77 g/mol
LogP4.41
Rot. Bonds2

About (E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile

(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile (PubChem CID 25336065) has the molecular formula C15H8ClN3S and a molecular weight of 297.77 g/mol. Its IUPAC name is (E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile
PubChem CID25336065
Molecular FormulaC15H8ClN3S
Molecular Weight297.77 g/mol
Exact Mass297.01
IUPAC Name(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccnc1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C15H8ClN3S/c16-12-3-4-14-13(7-12)19-15(20-14)11(8-17)6-10-2-1-5-18-9-10/h1-7,9H/b11-6+
InChIKeyHDCJZVGNMVNTFQ-IZZDOVSWSA-N
XLogP4.41
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile?
The IUPAC name of (E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile (CID 25336065) is (E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile is N#C/C(=C\c1cccnc1)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of (E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile?
The InChIKey is HDCJZVGNMVNTFQ-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H8ClN3S/c16-12-3-4-14-13(7-12)19-15(20-14)11(8-17)6-10-2-1-5-18-9-10/h1-7,9H/b11-6+.
What are the key properties of (E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile?
(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile has a molecular weight of 297.77 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile is sourced from PubChem (CID 25336065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).