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

C21H19ClN4O3S — CID 31235679

IUPAC2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1csc(-c2ccccc2Cl)n1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H19ClN4O3S/c22-17-6-2-1-5-16(17)21-23-15(14-30-21)13-20(27)25-11-9-24(10-12-25)18-7-3-4-8-19(18)26(28)29/h1-8,14H,9-13H2
InChIKeyDKHAJCXYTYTKEQ-UHFFFAOYSA-N
MW442.93 g/mol
LogP4.26
Rot. Bonds5

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

2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 31235679) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID31235679
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC Name2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1csc(-c2ccccc2Cl)n1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H19ClN4O3S/c22-17-6-2-1-5-16(17)21-23-15(14-30-21)13-20(27)25-11-9-24(10-12-25)18-7-3-4-8-19(18)26(28)29/h1-8,14H,9-13H2
InChIKeyDKHAJCXYTYTKEQ-UHFFFAOYSA-N
XLogP4.26
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 26782988
2-(2-chlorophenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825019
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 134020651
2-(5-amino-2-pyridinyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 120617310
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 31013731
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119411051
2-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 27825892
2-(4-hydroxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 78806226
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 167908848
(3,6-dichloro-2-pyridinyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26783004
(2R)-4-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 124704017
2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 30941883

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 31235679) is 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is O=C(Cc1csc(-c2ccccc2Cl)n1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is DKHAJCXYTYTKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c22-17-6-2-1-5-16(17)21-23-15(14-30-21)13-20(27)25-11-9-24(10-12-25)18-7-3-4-8-19(18)26(28)29/h1-8,14H,9-13H2.
What are the key properties of 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 442.93 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 31235679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).