(E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile

C22H14FN5S — CID 6089311

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile
SMILESN#CCCn1cc(/C=C(\C#N)c2nc3ccccc3s2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H14FN5S/c23-18-8-6-15(7-9-18)21-17(14-28(27-21)11-3-10-24)12-16(13-25)22-26-19-4-1-2-5-20(19)29-22/h1-2,4-9,12,14H,3,11H2/b16-12+
InChIKeyFJWIBSPSLQIWTQ-FOWTUZBSSA-N
MW399.45 g/mol
LogP5.28
Rot. Bonds5

About (E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile (PubChem CID 6089311) has the molecular formula C22H14FN5S and a molecular weight of 399.45 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile
PubChem CID6089311
Molecular FormulaC22H14FN5S
Molecular Weight399.45 g/mol
Exact Mass399.10
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile
SMILESN#CCCn1cc(/C=C(\C#N)c2nc3ccccc3s2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H14FN5S/c23-18-8-6-15(7-9-18)21-17(14-28(27-21)11-3-10-24)12-16(13-25)22-26-19-4-1-2-5-20(19)29-22/h1-2,4-9,12,14H,3,11H2/b16-12+
InChIKeyFJWIBSPSLQIWTQ-FOWTUZBSSA-N
XLogP5.28
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.28
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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Related Compounds

5-[1-[(4-Methylphenyl)methyl]-3-pyrazolyl]-2-phenylthiazole
CID 1476741
5-[1-[(4-Fluorophenyl)methyl]-3-pyrazolyl]-2-phenylthiazole
CID 1476746
5-(1-benzyl-1H-pyrazol-3-yl)-2-phenyl-1,3-thiazole
CID 1476747
6-(1-Benzylpyrazol-4-yl)-1,3-benzothiazol-2-amine
CID 122184536
5-[1-(4-Fluorophenyl)sulfonyl-3-pyrazolyl]-2-phenylthiazole
CID 1476742
US11530210, Example 68
CID 155388660
US11530210, Example 70
CID 155388716
US11530210, Example 67
CID 155388940
US11530210, Example 65
CID 155389050
US11530210, Example 142
CID 155389213
US11530210, Example 144
CID 155389258
US11530210, Example 34
CID 155389705

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile (CID 6089311) is (E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile is N#CCCn1cc(/C=C(\C#N)c2nc3ccccc3s2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile?
The InChIKey is FJWIBSPSLQIWTQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H14FN5S/c23-18-8-6-15(7-9-18)21-17(14-28(27-21)11-3-10-24)12-16(13-25)22-26-19-4-1-2-5-20(19)29-22/h1-2,4-9,12,14H,3,11H2/b16-12+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile has a molecular weight of 399.45 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 6089311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).