4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile

C17H10N2O2S — CID 78905650

IUPAC4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)C=Cc2csc(-c3ccco3)n2)cc1
InChIInChI=1S/C17H10N2O2S/c18-10-12-3-5-13(6-4-12)15(20)8-7-14-11-22-17(19-14)16-2-1-9-21-16/h1-9,11H
InChIKeySPEUIAARWQOCJN-UHFFFAOYSA-N
MW306.35 g/mol
LogP4.17
Rot. Bonds4

About 4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile

4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile (PubChem CID 78905650) has the molecular formula C17H10N2O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile
PubChem CID78905650
Molecular FormulaC17H10N2O2S
Molecular Weight306.35 g/mol
Exact Mass306.05
IUPAC Name4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)C=Cc2csc(-c3ccco3)n2)cc1
InChIInChI=1S/C17H10N2O2S/c18-10-12-3-5-13(6-4-12)15(20)8-7-14-11-22-17(19-14)16-2-1-9-21-16/h1-9,11H
InChIKeySPEUIAARWQOCJN-UHFFFAOYSA-N
XLogP4.17
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile?
The IUPAC name of 4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile (CID 78905650) is 4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile?
The canonical SMILES for 4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile is N#Cc1ccc(C(=O)C=Cc2csc(-c3ccco3)n2)cc1.
What is the InChIKey of 4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile?
The InChIKey is SPEUIAARWQOCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O2S/c18-10-12-3-5-13(6-4-12)15(20)8-7-14-11-22-17(19-14)16-2-1-9-21-16/h1-9,11H.
What are the key properties of 4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile?
4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile has a molecular weight of 306.35 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile is sourced from PubChem (CID 78905650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).