3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide

C24H20ClN3O2S — CID 59092688

IUPAC3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(CNCc2cccs2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C24H20ClN3O2S/c25-22-12-16(9-10-23(22)29)24(30)28-27-14-18-8-7-17(20-5-1-2-6-21(18)20)13-26-15-19-4-3-11-31-19/h1-12,14,26,29H,13,15H2,(H,28,30)/b27-14+
InChIKeyQLZRNZZKYLURLO-MZJWZYIUSA-N
MW449.96 g/mol
LogP5.31
Rot. Bonds7

About 3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 59092688) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide
PubChem CID59092688
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC Name3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(CNCc2cccs2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C24H20ClN3O2S/c25-22-12-16(9-10-23(22)29)24(30)28-27-14-18-8-7-17(20-5-1-2-6-21(18)20)13-26-15-19-4-3-11-31-19/h1-12,14,26,29H,13,15H2,(H,28,30)/b27-14+
InChIKeyQLZRNZZKYLURLO-MZJWZYIUSA-N
XLogP5.31
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-hydroxy-N-[[4-[[(5-methylfuran-2-yl)methylamino]methyl]naphthalen-1-yl]methylideneamino]benzamide
CID 72514151
3-chloro-N-[[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514117
3-chloro-N-[[4-[[1-(4-chlorophenyl)ethylamino]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514241
3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514298
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 77301008
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
N-[(E)-[4-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091609
N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72514389
N-[(2-chloro-4-fluorophenyl)methyl]-4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxamide
CID 72514100
[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]methyl N-propan-2-ylcarbamate
CID 59092077
3-chloro-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514283

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide (CID 59092688) is 3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide is O=C(N/N=C/c1ccc(CNCc2cccs2)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide?
The InChIKey is QLZRNZZKYLURLO-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c25-22-12-16(9-10-23(22)29)24(30)28-27-14-18-8-7-17(20-5-1-2-6-21(18)20)13-26-15-19-4-3-11-31-19/h1-12,14,26,29H,13,15H2,(H,28,30)/b27-14+.
What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 449.96 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 59092688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).