(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile

C26H16FN3OS — CID 6165665

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile
SMILESCc1c(/C=C(\C#N)c2nc3ccccc3s2)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H16FN3OS/c1-16-20(14-18(15-28)26-29-21-6-2-3-8-23(21)32-26)22-7-4-5-13-30(22)24(16)25(31)17-9-11-19(27)12-10-17/h2-14H,1H3/b18-14+
InChIKeyIPCFKHCLNYFOEO-NBVRZTHBSA-N
MW437.50 g/mol
LogP6.29
Rot. Bonds4

About (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile (PubChem CID 6165665) has the molecular formula C26H16FN3OS and a molecular weight of 437.50 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile
PubChem CID6165665
Molecular FormulaC26H16FN3OS
Molecular Weight437.50 g/mol
Exact Mass437.10
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile
SMILESCc1c(/C=C(\C#N)c2nc3ccccc3s2)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H16FN3OS/c1-16-20(14-18(15-28)26-29-21-6-2-3-8-23(21)32-26)22-7-4-5-13-30(22)24(16)25(31)17-9-11-19(27)12-10-17/h2-14H,1H3/b18-14+
InChIKeyIPCFKHCLNYFOEO-NBVRZTHBSA-N
XLogP6.29
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 2423517
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
(E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium
CID 135775153
2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 4729295
3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 4249350
(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile
CID 21205156
ethyl N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]carbamate
CID 2387590
N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 3269286
2-(1,3-benzothiazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 2904010
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
CID 50885766
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 6117315

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile (CID 6165665) is (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile is Cc1c(/C=C(\C#N)c2nc3ccccc3s2)c2ccccn2c1C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile?
The InChIKey is IPCFKHCLNYFOEO-NBVRZTHBSA-N. The full InChI is InChI=1S/C26H16FN3OS/c1-16-20(14-18(15-28)26-29-21-6-2-3-8-23(21)32-26)22-7-4-5-13-30(22)24(16)25(31)17-9-11-19(27)12-10-17/h2-14H,1H3/b18-14+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile has a molecular weight of 437.50 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile is sourced from PubChem (CID 6165665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).