2-[2-[4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride

C23H22ClN5O4S — CID 2973832

IUPAC2-[2-[4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCN1CCN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1
InChIInChI=1S/C23H21N5O4S.ClH/c29-21-18-6-1-2-7-19(18)22(30)27(21)13-10-25-8-11-26(12-9-25)23-24-20(15-33-23)16-4-3-5-17(14-16)28(31)32;/h1-7,14-15H,8-13H2;1H
InChIKeyZVPFXZIMYTXIAC-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.56
Rot. Bonds6

About 2-[2-[4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride

2-[2-[4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride (PubChem CID 2973832) has the molecular formula C23H22ClN5O4S and a molecular weight of 499.98 g/mol. Its IUPAC name is 2-[2-[4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
PubChem CID2973832
Molecular FormulaC23H22ClN5O4S
Molecular Weight499.98 g/mol
Exact Mass499.11
IUPAC Name2-[2-[4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCN1CCN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1
InChIInChI=1S/C23H21N5O4S.ClH/c29-21-18-6-1-2-7-19(18)22(30)27(21)13-10-25-8-11-26(12-9-25)23-24-20(15-33-23)16-4-3-5-17(14-16)28(31)32;/h1-7,14-15H,8-13H2;1H
InChIKeyZVPFXZIMYTXIAC-UHFFFAOYSA-N
XLogP3.56
TPSA99.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-{2-[4-(4-phenyl-1,3-thiazol-2-yl)-1-piperazinyl]ethyl}-1H-isoindole-1,3(2H)-dione
CID 1250551
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methoxyethyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 24980968
2-[[4-(4-Nitrophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione
CID 127026912
2-[[4-(3-Nitrophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione
CID 127027517
5-Fluoro-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione
CID 137662044
2-(4-Phenylthiazol-2-yl)isoindoline-1,3-dione
CID 2865710
2-[4-(4-Nitrophenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione
CID 137652389
2-[4-[2-[[(Z)-2-(2-nitrophenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione
CID 162676887
[4-[4-(4-Nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-phenylmethanone
CID 3660386
2-(1,3-dioxoisoindolin-2-yl)-N-(4-phenylthiazol-2-yl)acetamide
CID 980409
2-(3-{2-[5-(4-fluorophenyl)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}phenyl)-1H-isoindole-1,3(2H)-dione
CID 2853635
4-Nitro-2-(4-phenylthiazol-2-yl)isoindoline-1,3-dione
CID 1362803

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[2-[4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride (CID 2973832) is 2-[2-[4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[2-[4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[2-[4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride is Cl.O=C1c2ccccc2C(=O)N1CCN1CCN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1.
What is the InChIKey of 2-[2-[4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is ZVPFXZIMYTXIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S.ClH/c29-21-18-6-1-2-7-19(18)22(30)27(21)13-10-25-8-11-26(12-9-25)23-24-20(15-33-23)16-4-3-5-17(14-16)28(31)32;/h1-7,14-15H,8-13H2;1H.
What are the key properties of 2-[2-[4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride?
2-[2-[4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 499.98 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 2973832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).