2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol

C18H21Cl2N3OS — CID 135758215

IUPAC2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol
SMILESCN1CCN([C@@H](C/N=C/c2cc(Cl)cc(Cl)c2O)c2cccs2)CC1
InChIInChI=1S/C18H21Cl2N3OS/c1-22-4-6-23(7-5-22)16(17-3-2-8-25-17)12-21-11-13-9-14(19)10-15(20)18(13)24/h2-3,8-11,16,24H,4-7,12H2,1H3/b21-11+/t16-/m0/s1
InChIKeyIPQBHZPZKBFALO-XYHOIZSOSA-N
MW398.36 g/mol
LogP4.17
Rot. Bonds5

About 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol

2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol (PubChem CID 135758215) has the molecular formula C18H21Cl2N3OS and a molecular weight of 398.36 g/mol. Its IUPAC name is 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol
PubChem CID135758215
Molecular FormulaC18H21Cl2N3OS
Molecular Weight398.36 g/mol
Exact Mass397.08
IUPAC Name2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol
SMILESCN1CCN([C@@H](C/N=C/c2cc(Cl)cc(Cl)c2O)c2cccs2)CC1
InChIInChI=1S/C18H21Cl2N3OS/c1-22-4-6-23(7-5-22)16(17-3-2-8-25-17)12-21-11-13-9-14(19)10-15(20)18(13)24/h2-3,8-11,16,24H,4-7,12H2,1H3/b21-11+/t16-/m0/s1
InChIKeyIPQBHZPZKBFALO-XYHOIZSOSA-N
XLogP4.17
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol
CID 135758237
2,4-dichloro-6-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135597898
2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135758214
2,4-dichloro-6-[[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135595948
4-methoxy-2-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135758319
[(1R)-2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 135597908
5-(diethylamino)-2-[[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135774363
(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethanamine
CID 7127651
2,4-dichloro-6-[(E)-hydrazinylidenemethyl]phenol
CID 135445572
2,4-dichloro-6-[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol
CID 3884626
1-(3-chlorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
CID 43004993
2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
CID 135598194

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol (CID 135758215) is 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol is CN1CCN([C@@H](C/N=C/c2cc(Cl)cc(Cl)c2O)c2cccs2)CC1.
What is the InChIKey of 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol?
The InChIKey is IPQBHZPZKBFALO-XYHOIZSOSA-N. The full InChI is InChI=1S/C18H21Cl2N3OS/c1-22-4-6-23(7-5-22)16(17-3-2-8-25-17)12-21-11-13-9-14(19)10-15(20)18(13)24/h2-3,8-11,16,24H,4-7,12H2,1H3/b21-11+/t16-/m0/s1.
What are the key properties of 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol?
2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol has a molecular weight of 398.36 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol is sourced from PubChem (CID 135758215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).