N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide

C22H21ClN4OS — CID 22830939

IUPACN-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESC/C(=N\NC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN4OS/c1-14-11-15(2)25-22(24-14)29-13-17-7-9-18(10-8-17)21(28)27-26-16(3)19-5-4-6-20(23)12-19/h4-12H,13H2,1-3H3,(H,27,28)/b26-16+
InChIKeyHYTYSJYMAACISR-WGOQTCKBSA-N
MW424.96 g/mol
LogP5.19
Rot. Bonds6

About N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide

N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 22830939) has the molecular formula C22H21ClN4OS and a molecular weight of 424.96 g/mol. Its IUPAC name is N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
PubChem CID22830939
Molecular FormulaC22H21ClN4OS
Molecular Weight424.96 g/mol
Exact Mass424.11
IUPAC NameN-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESC/C(=N\NC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN4OS/c1-14-11-15(2)25-22(24-14)29-13-17-7-9-18(10-8-17)21(28)27-26-16(3)19-5-4-6-20(23)12-19/h4-12H,13H2,1-3H3,(H,27,28)/b26-16+
InChIKeyHYTYSJYMAACISR-WGOQTCKBSA-N
XLogP5.19
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.96
LogP ≤ 55.19
H-Bond Donors ≤ 51
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

N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 4135211
N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 16556101
N-[(Z)-1-(3-chlorophenyl)ethylideneamino]pyridine-4-carboxamide
CID 5480352
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4-(methylsulfanylmethyl)benzohydrazide
CID 24535754
3-chloro-N-[(E)-1-(3-methylphenyl)ethylideneamino]benzamide
CID 19685334
3-chloro-N-[1-(4-propylphenyl)ethylideneamino]benzamide
CID 5218597
N-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 9240132
4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide
CID 3900652
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide
CID 124544511
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
CID 16556080
3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6010239
N-[(Z)-1-(3-aminophenyl)ethylideneamino]-4-chlorobenzamide
CID 5416580

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide (CID 22830939) is N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide is C/C(=N\NC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1)c1cccc(Cl)c1.
What is the InChIKey of N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The InChIKey is HYTYSJYMAACISR-WGOQTCKBSA-N. The full InChI is InChI=1S/C22H21ClN4OS/c1-14-11-15(2)25-22(24-14)29-13-17-7-9-18(10-8-17)21(28)27-26-16(3)19-5-4-6-20(23)12-19/h4-12H,13H2,1-3H3,(H,27,28)/b26-16+.
What are the key properties of N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 424.96 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 22830939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).