2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole

C19H17ClN4O2S — CID 2922172

IUPAC2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(N2CCN(c3nc(-c4ccccc4)cs3)CC2)c(Cl)c1
InChIInChI=1S/C19H17ClN4O2S/c20-16-12-15(24(25)26)6-7-18(16)22-8-10-23(11-9-22)19-21-17(13-27-19)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2
InChIKeyILVXTCGVUIOMIE-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.70
Rot. Bonds4

About 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole

2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole (PubChem CID 2922172) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole
PubChem CID2922172
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(N2CCN(c3nc(-c4ccccc4)cs3)CC2)c(Cl)c1
InChIInChI=1S/C19H17ClN4O2S/c20-16-12-15(24(25)26)6-7-18(16)22-8-10-23(11-9-22)19-21-17(13-27-19)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2
InChIKeyILVXTCGVUIOMIE-UHFFFAOYSA-N
XLogP4.70
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 1447393
4-phenyl-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 14573306
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiomorpholine
CID 51133534
1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine
CID 13176085
2-(4-ethylpiperazin-1-yl)-4-phenyl-1,3-thiazole
CID 102103813
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
2-(2-bromo-5-nitrophenyl)-4-phenyl-1,3-thiazole
CID 169336469
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
1-(2-chloro-4-nitrophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2931061
(2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine
CID 777785
1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 7968443

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole (CID 2922172) is 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole is O=[N+]([O-])c1ccc(N2CCN(c3nc(-c4ccccc4)cs3)CC2)c(Cl)c1.
What is the InChIKey of 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole?
The InChIKey is ILVXTCGVUIOMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c20-16-12-15(24(25)26)6-7-18(16)22-8-10-23(11-9-22)19-21-17(13-27-19)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2.
What are the key properties of 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole?
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole has a molecular weight of 400.89 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole is sourced from PubChem (CID 2922172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).