3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide

C24H19ClN2O3S — CID 87419278

IUPAC3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide
SMILESC=S(=O)(C#Cc1cccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c1)c1ccc(C)cc1
InChIInChI=1S/C24H19ClN2O3S/c1-17-6-9-21(10-7-17)31(2,30)13-12-18-4-3-5-19(14-18)16-26-27-24(29)20-8-11-23(28)22(25)15-20/h3-11,14-16,28H,2H2,1H3,(H,27,29)/b26-16+
InChIKeyOQTLIVMGWVAODD-WGOQTCKBSA-N
MW450.95 g/mol
LogP4.20
Rot. Bonds4

About 3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide (PubChem CID 87419278) has the molecular formula C24H19ClN2O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide
PubChem CID87419278
Molecular FormulaC24H19ClN2O3S
Molecular Weight450.95 g/mol
Exact Mass450.08
IUPAC Name3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide
SMILESC=S(=O)(C#Cc1cccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c1)c1ccc(C)cc1
InChIInChI=1S/C24H19ClN2O3S/c1-17-6-9-21(10-7-17)31(2,30)13-12-18-4-3-5-19(14-18)16-26-27-24(29)20-8-11-23(28)22(25)15-20/h3-11,14-16,28H,2H2,1H3,(H,27,29)/b26-16+
InChIKeyOQTLIVMGWVAODD-WGOQTCKBSA-N
XLogP4.20
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylphenyl)sulfonylethynyl]phenyl]methylideneamino]benzamide
CID 59092300
3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092155
3-chloro-4-hydroxy-N-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methylideneamino]benzamide
CID 54447185
3-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid
CID 72514511
3-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]prop-2-ynoic acid
CID 59092542
N-[(3-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 4141300
3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide
CID 59092022
N-[[3-(4-tert-butylphenoxy)phenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 54251158
3-chloro-4-hydroxy-N-[(E)-[3-[(E)-3-phenylprop-1-enyl]phenyl]methylideneamino]benzamide
CID 59092689
3-chloro-4-hydroxy-N-[[3-(3-phenylprop-1-enyl)phenyl]methylideneamino]benzamide
CID 72514621
N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-3-methoxybenzamide
CID 71537752
3-chloro-N-[(E)-[4-[3-(diethylamino)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092719

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide (CID 87419278) is 3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide is C=S(=O)(C#Cc1cccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c1)c1ccc(C)cc1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide?
The InChIKey is OQTLIVMGWVAODD-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H19ClN2O3S/c1-17-6-9-21(10-7-17)31(2,30)13-12-18-4-3-5-19(14-18)16-26-27-24(29)20-8-11-23(28)22(25)15-20/h3-11,14-16,28H,2H2,1H3,(H,27,29)/b26-16+.
What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide has a molecular weight of 450.95 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[(E)-[3-[2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]ethynyl]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 87419278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).