2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide

C16H13Cl3N2O2S — CID 135614627

IUPAC2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H13Cl3N2O2S/c1-9(24-13-4-2-11(17)3-5-13)16(23)21-20-8-10-6-12(18)7-14(19)15(10)22/h2-9,22H,1H3,(H,21,23)/b20-8+
InChIKeyNQSBTNGCQXLZBE-DNTJNYDQSA-N
MW403.72 g/mol
LogP4.98
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide

2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135614627) has the molecular formula C16H13Cl3N2O2S and a molecular weight of 403.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide
PubChem CID135614627
Molecular FormulaC16H13Cl3N2O2S
Molecular Weight403.72 g/mol
Exact Mass401.98
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H13Cl3N2O2S/c1-9(24-13-4-2-11(17)3-5-13)16(23)21-20-8-10-6-12(18)7-14(19)15(10)22/h2-9,22H,1H3,(H,21,23)/b20-8+
InChIKeyNQSBTNGCQXLZBE-DNTJNYDQSA-N
XLogP4.98
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.72
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 137077961
2-(4-chlorophenyl)sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135473290
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide
CID 7720095
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92850888
(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 94837850
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92850887
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]propanamide
CID 92850859
(2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126151239
2-(4-chlorophenyl)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135531713
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 94837853
[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
CID 793144
(2R)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 136909038

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide (CID 135614627) is 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide is CC(Sc1ccc(Cl)cc1)C(=O)N/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is NQSBTNGCQXLZBE-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H13Cl3N2O2S/c1-9(24-13-4-2-11(17)3-5-13)16(23)21-20-8-10-6-12(18)7-14(19)15(10)22/h2-9,22H,1H3,(H,21,23)/b20-8+.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide?
2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 403.72 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135614627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).