(Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile

C25H16N4S — CID 40630796

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C25H16N4S/c26-16-19(25-27-22-13-7-8-14-23(22)30-25)15-20-17-29(21-11-5-2-6-12-21)28-24(20)18-9-3-1-4-10-18/h1-15,17H/b19-15-
InChIKeyWTVUXPGPRIVRRN-CYVLTUHYSA-N
MW404.50 g/mol
LogP6.21
Rot. Bonds4

About (Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 40630796) has the molecular formula C25H16N4S and a molecular weight of 404.50 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
PubChem CID40630796
Molecular FormulaC25H16N4S
Molecular Weight404.50 g/mol
Exact Mass404.11
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C25H16N4S/c26-16-19(25-27-22-13-7-8-14-23(22)30-25)15-20-17-29(21-11-5-2-6-12-21)28-24(20)18-9-3-1-4-10-18/h1-15,17H/b19-15-
InChIKeyWTVUXPGPRIVRRN-CYVLTUHYSA-N
XLogP6.21
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile (CID 40630796) is (Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile is N#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is WTVUXPGPRIVRRN-CYVLTUHYSA-N. The full InChI is InChI=1S/C25H16N4S/c26-16-19(25-27-22-13-7-8-14-23(22)30-25)15-20-17-29(21-11-5-2-6-12-21)28-24(20)18-9-3-1-4-10-18/h1-15,17H/b19-15-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 404.50 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 40630796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).