(E)-3-pyridin-3-yl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile

C15H13N3S — CID 6247117

IUPAC(E)-3-pyridin-3-yl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccnc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C15H13N3S/c16-9-12(8-11-4-3-7-17-10-11)15-18-13-5-1-2-6-14(13)19-15/h3-4,7-8,10H,1-2,5-6H2/b12-8+
InChIKeyWFALTGPYAOHJFZ-XYOKQWHBSA-N
MW267.36 g/mol
LogP3.48
Rot. Bonds2

About (E)-3-pyridin-3-yl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile

(E)-3-pyridin-3-yl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile (PubChem CID 6247117) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is (E)-3-pyridin-3-yl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-pyridin-3-yl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
PubChem CID6247117
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name(E)-3-pyridin-3-yl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccnc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C15H13N3S/c16-9-12(8-11-4-3-7-17-10-11)15-18-13-5-1-2-6-14(13)19-15/h3-4,7-8,10H,1-2,5-6H2/b12-8+
InChIKeyWFALTGPYAOHJFZ-XYOKQWHBSA-N
XLogP3.48
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.48
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)-3-pyridin-3-yl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-pyridin-3-yl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile (CID 6247117) is (E)-3-pyridin-3-yl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-pyridin-3-yl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-pyridin-3-yl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile is N#C/C(=C\c1cccnc1)c1nc2c(s1)CCCC2.
What is the InChIKey of (E)-3-pyridin-3-yl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The InChIKey is WFALTGPYAOHJFZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H13N3S/c16-9-12(8-11-4-3-7-17-10-11)15-18-13-5-1-2-6-14(13)19-15/h3-4,7-8,10H,1-2,5-6H2/b12-8+.
What are the key properties of (E)-3-pyridin-3-yl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
(E)-3-pyridin-3-yl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile has a molecular weight of 267.36 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-pyridin-3-yl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6247117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).