2-(1,3-benzothiazol-2-yl)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

C23H14N4OS — CID 3248234

IUPAC2-(1,3-benzothiazol-2-yl)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1ccco1)c1nc2ccccc2s1
InChIInChI=1S/C23H14N4OS/c24-14-16(23-25-19-9-4-5-11-21(19)29-23)13-17-15-27(18-7-2-1-3-8-18)26-22(17)20-10-6-12-28-20/h1-13,15H
InChIKeyOTGQKCQPCDRFHF-UHFFFAOYSA-N
MW394.46 g/mol
LogP5.81
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 3248234) has the molecular formula C23H14N4OS and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
PubChem CID3248234
Molecular FormulaC23H14N4OS
Molecular Weight394.46 g/mol
Exact Mass394.09
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1ccco1)c1nc2ccccc2s1
InChIInChI=1S/C23H14N4OS/c24-14-16(23-25-19-9-4-5-11-21(19)29-23)13-17-15-27(18-7-2-1-3-8-18)26-22(17)20-10-6-12-28-20/h1-13,15H
InChIKeyOTGQKCQPCDRFHF-UHFFFAOYSA-N
XLogP5.81
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(1,3-benzothiazol-2-yl)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 3248234) is 2-(1,3-benzothiazol-2-yl)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccco1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The InChIKey is OTGQKCQPCDRFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4OS/c24-14-16(23-25-19-9-4-5-11-21(19)29-23)13-17-15-27(18-7-2-1-3-8-18)26-22(17)20-10-6-12-28-20/h1-13,15H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 394.46 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 3248234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).