4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide

C22H19ClN2O3S — CID 18267513

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1O
InChIInChI=1S/C22H19ClN2O3S/c1-28-21-11-4-16(12-20(21)26)13-24-25-22(27)17-5-2-15(3-6-17)14-29-19-9-7-18(23)8-10-19/h2-13,26H,14H2,1H3,(H,25,27)/b24-13+
InChIKeyCLZPKHZDUPDLTM-ZMOGYAJESA-N
MW426.93 g/mol
LogP5.11
Rot. Bonds7

About 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide

4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 18267513) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
PubChem CID18267513
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1O
InChIInChI=1S/C22H19ClN2O3S/c1-28-21-11-4-16(12-20(21)26)13-24-25-22(27)17-5-2-15(3-6-17)14-29-19-9-7-18(23)8-10-19/h2-13,26H,14H2,1H3,(H,25,27)/b24-13+
InChIKeyCLZPKHZDUPDLTM-ZMOGYAJESA-N
XLogP5.11
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.93
LogP ≤ 55.11
H-Bond Donors ≤ 52
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

4-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 6870625
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide
CID 137172347
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 910496
4-N-hydroxy-1-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 44507928
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
4-(phenylsulfanylmethyl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6182801
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 7368869
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 18281877
N-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 1001655
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3623673
4-chloro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 899702
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5225618

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide (CID 18267513) is 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1O.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is CLZPKHZDUPDLTM-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-28-21-11-4-16(12-20(21)26)13-24-25-22(27)17-5-2-15(3-6-17)14-29-19-9-7-18(23)8-10-19/h2-13,26H,14H2,1H3,(H,25,27)/b24-13+.
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide?
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 426.93 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 18267513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).