(2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide

C16H14Cl2N2O2S — CID 137077961

IUPAC(2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide
SMILESC[C@H](Sc1ccccc1)C(=O)N/N=C\c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H14Cl2N2O2S/c1-10(23-13-5-3-2-4-6-13)16(22)20-19-9-11-7-12(17)8-14(18)15(11)21/h2-10,21H,1H3,(H,20,22)/b19-9-/t10-/m0/s1
InChIKeySBBBWARXNDOZPO-OVNPTBDBSA-N
MW369.27 g/mol
LogP4.33
Rot. Bonds5

About (2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide

(2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide (PubChem CID 137077961) has the molecular formula C16H14Cl2N2O2S and a molecular weight of 369.27 g/mol. Its IUPAC name is (2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide
PubChem CID137077961
Molecular FormulaC16H14Cl2N2O2S
Molecular Weight369.27 g/mol
Exact Mass368.02
IUPAC Name(2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide
SMILESC[C@H](Sc1ccccc1)C(=O)N/N=C\c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H14Cl2N2O2S/c1-10(23-13-5-3-2-4-6-13)16(22)20-19-9-11-7-12(17)8-14(18)15(11)21/h2-10,21H,1H3,(H,20,22)/b19-9-/t10-/m0/s1
InChIKeySBBBWARXNDOZPO-OVNPTBDBSA-N
XLogP4.33
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 54.33
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

2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide
CID 135614627
2-(4-chlorophenyl)sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135473290
(2S)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 40529974
(2R)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 136909038
(2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94837975
(2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 92850849
(2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94837974
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 135619152
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide
CID 7720095
(2R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 137065289
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]propanamide
CID 92850859
1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea
CID 136870139

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide?
The IUPAC name of (2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide (CID 137077961) is (2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide is C[C@H](Sc1ccccc1)C(=O)N/N=C\c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of (2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide?
The InChIKey is SBBBWARXNDOZPO-OVNPTBDBSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2S/c1-10(23-13-5-3-2-4-6-13)16(22)20-19-9-11-7-12(17)8-14(18)15(11)21/h2-10,21H,1H3,(H,20,22)/b19-9-/t10-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide?
(2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide has a molecular weight of 369.27 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 137077961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).