(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide

C16H13Cl3N2OS — CID 7720095

IUPAC(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)N/N=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C16H13Cl3N2OS/c1-10(23-12-7-5-11(17)6-8-12)16(22)21-20-9-13-14(18)3-2-4-15(13)19/h2-10H,1H3,(H,21,22)/b20-9-/t10-/m0/s1
InChIKeyRZKDXBQUAQECCN-ZFKRWFGPSA-N
MW387.72 g/mol
LogP5.28
Rot. Bonds5

About (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide

(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide (PubChem CID 7720095) has the molecular formula C16H13Cl3N2OS and a molecular weight of 387.72 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide
PubChem CID7720095
Molecular FormulaC16H13Cl3N2OS
Molecular Weight387.72 g/mol
Exact Mass385.98
IUPAC Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)N/N=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C16H13Cl3N2OS/c1-10(23-12-7-5-11(17)6-8-12)16(22)21-20-9-13-14(18)3-2-4-15(13)19/h2-10H,1H3,(H,21,22)/b20-9-/t10-/m0/s1
InChIKeyRZKDXBQUAQECCN-ZFKRWFGPSA-N
XLogP5.28
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.72
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 94837850
(2S)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 40529974
2-(4-chlorophenyl)sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135473290
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methylpropanamide
CID 14593053
2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide
CID 135614627
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 94837853
(2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 92663440
(2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 137077961
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]propanamide
CID 92850859
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92850888
(2S)-N-[(Z)-(4-methylphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126122182
(2R)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 92663431

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide (CID 7720095) is (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide is C[C@H](Sc1ccc(Cl)cc1)C(=O)N/N=C\c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide?
The InChIKey is RZKDXBQUAQECCN-ZFKRWFGPSA-N. The full InChI is InChI=1S/C16H13Cl3N2OS/c1-10(23-12-7-5-11(17)6-8-12)16(22)21-20-9-13-14(18)3-2-4-15(13)19/h2-10H,1H3,(H,21,22)/b20-9-/t10-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide?
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide has a molecular weight of 387.72 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide is sourced from PubChem (CID 7720095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).