4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol

C18H21ClN4O3S — CID 135758237

IUPAC4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol
SMILESCN1CCN([C@H](C/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c2cccs2)CC1
InChIInChI=1S/C18H21ClN4O3S/c1-21-4-6-22(7-5-21)16(17-3-2-8-27-17)12-20-11-13-9-14(19)10-15(18(13)24)23(25)26/h2-3,8-11,16,24H,4-7,12H2,1H3/b20-11+/t16-/m1/s1
InChIKeyZSTQAGYQKVMEAR-MBTVCVBTSA-N
MW408.91 g/mol
LogP3.42
Rot. Bonds6

About 4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol

4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol (PubChem CID 135758237) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is 4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol
PubChem CID135758237
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC Name4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol
SMILESCN1CCN([C@H](C/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c2cccs2)CC1
InChIInChI=1S/C18H21ClN4O3S/c1-21-4-6-22(7-5-21)16(17-3-2-8-27-17)12-20-11-13-9-14(19)10-15(18(13)24)23(25)26/h2-3,8-11,16,24H,4-7,12H2,1H3/b20-11+/t16-/m1/s1
InChIKeyZSTQAGYQKVMEAR-MBTVCVBTSA-N
XLogP3.42
TPSA82.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol 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

2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135758215
4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol
CID 136907661
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 171985513
4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate
CID 7607445
4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol
CID 135757993
2,4-dichloro-6-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135597898
4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol
CID 135595139
1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
CID 18084825
2-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]isoindole-1,3-dione
CID 135757360
dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595460
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol
CID 959908
2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135758214

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol (CID 135758237) is 4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol is CN1CCN([C@H](C/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c2cccs2)CC1.
What is the InChIKey of 4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol?
The InChIKey is ZSTQAGYQKVMEAR-MBTVCVBTSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-21-4-6-22(7-5-21)16(17-3-2-8-27-17)12-20-11-13-9-14(19)10-15(18(13)24)23(25)26/h2-3,8-11,16,24H,4-7,12H2,1H3/b20-11+/t16-/m1/s1.
What are the key properties of 4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol?
4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol has a molecular weight of 408.91 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 135758237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).