2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C25H22ClFN4OS — CID 50836530

IUPAC2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)cs1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H22ClFN4OS/c26-19-9-7-18(8-10-19)21-17-33-25(28-21)23-6-3-11-31(23)16-24(32)30-14-12-29(13-15-30)22-5-2-1-4-20(22)27/h1-11,17H,12-16H2
InChIKeyKYMFSHUXKBLIMP-UHFFFAOYSA-N
MW481.00 g/mol
LogP5.42
Rot. Bonds5

About 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 50836530) has the molecular formula C25H22ClFN4OS and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID50836530
Molecular FormulaC25H22ClFN4OS
Molecular Weight481.00 g/mol
Exact Mass480.12
IUPAC Name2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)cs1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H22ClFN4OS/c26-19-9-7-18(8-10-19)21-17-33-25(28-21)23-6-3-11-31(23)16-24(32)30-14-12-29(13-15-30)22-5-2-1-4-20(22)27/h1-11,17H,12-16H2
InChIKeyKYMFSHUXKBLIMP-UHFFFAOYSA-N
XLogP5.42
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 50836530) is 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)cs1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is KYMFSHUXKBLIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4OS/c26-19-9-7-18(8-10-19)21-17-33-25(28-21)23-6-3-11-31(23)16-24(32)30-14-12-29(13-15-30)22-5-2-1-4-20(22)27/h1-11,17H,12-16H2.
What are the key properties of 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 481.00 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 50836530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).