2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile

C24H21N5S — CID 4830744

IUPAC2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1C=C(C#N)c1nc2ccccc2s1
InChIInChI=1S/C24H21N5S/c1-17-20(15-18(16-25)23-26-21-11-5-6-12-22(21)30-23)24(28-13-7-8-14-28)29(27-17)19-9-3-2-4-10-19/h2-6,9-12,15H,7-8,13-14H2,1H3
InChIKeyLXBYOFSPCDTXJM-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.45
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 4830744) has the molecular formula C24H21N5S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile
PubChem CID4830744
Molecular FormulaC24H21N5S
Molecular Weight411.53 g/mol
Exact Mass411.15
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1C=C(C#N)c1nc2ccccc2s1
InChIInChI=1S/C24H21N5S/c1-17-20(15-18(16-25)23-26-21-11-5-6-12-22(21)30-23)24(28-13-7-8-14-28)29(27-17)19-9-3-2-4-10-19/h2-6,9-12,15H,7-8,13-14H2,1H3
InChIKeyLXBYOFSPCDTXJM-UHFFFAOYSA-N
XLogP5.45
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.45
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-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile (CID 4830744) is 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile is Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=C(C#N)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is LXBYOFSPCDTXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5S/c1-17-20(15-18(16-25)23-26-21-11-5-6-12-22(21)30-23)24(28-13-7-8-14-28)29(27-17)19-9-3-2-4-10-19/h2-6,9-12,15H,7-8,13-14H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 411.53 g/mol, XLogP of 5.45, 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-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 4830744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).