2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

C24H16N4OS2 — CID 3557183

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)Sc2nc3ccccc3s2)o1
InChIInChI=1S/C24H16N4OS2/c1-16-11-12-21(29-16)23-17(15-28(27-23)18-7-3-2-4-8-18)13-19(14-25)30-24-26-20-9-5-6-10-22(20)31-24/h2-13,15H,1H3
InChIKeyVYJMYNUXLIPTBP-UHFFFAOYSA-N
MW440.55 g/mol
LogP6.71
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 3557183) has the molecular formula C24H16N4OS2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
PubChem CID3557183
Molecular FormulaC24H16N4OS2
Molecular Weight440.55 g/mol
Exact Mass440.08
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)Sc2nc3ccccc3s2)o1
InChIInChI=1S/C24H16N4OS2/c1-16-11-12-21(29-16)23-17(15-28(27-23)18-7-3-2-4-8-18)13-19(14-25)30-24-26-20-9-5-6-10-22(20)31-24/h2-13,15H,1H3
InChIKeyVYJMYNUXLIPTBP-UHFFFAOYSA-N
XLogP6.71
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ylsulfanyl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 3557183) is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is Cc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)Sc2nc3ccccc3s2)o1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The InChIKey is VYJMYNUXLIPTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4OS2/c1-16-11-12-21(29-16)23-17(15-28(27-23)18-7-3-2-4-8-18)13-19(14-25)30-24-26-20-9-5-6-10-22(20)31-24/h2-13,15H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 440.55 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 3557183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).