(2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide

C20H18Cl4N4O2S — CID 98573534

IUPAC(2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide
SMILESC[C@H](S[C@@H](C)C(=O)N/N=C/c1ccc(Cl)c(Cl)c1)C(=O)N/N=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl4N4O2S/c1-11(19(29)27-25-9-13-3-5-15(21)17(23)7-13)31-12(2)20(30)28-26-10-14-4-6-16(22)18(24)8-14/h3-12H,1-2H3,(H,27,29)(H,28,30)/b25-9-,26-10+/t11-,12-/m0/s1
InChIKeyUHGXATLARCOQTN-AJVAHUTHSA-N
MW520.27 g/mol
LogP5.41
Rot. Bonds8

About (2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide

(2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide (PubChem CID 98573534) has the molecular formula C20H18Cl4N4O2S and a molecular weight of 520.27 g/mol. Its IUPAC name is (2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide
PubChem CID98573534
Molecular FormulaC20H18Cl4N4O2S
Molecular Weight520.27 g/mol
Exact Mass517.99
IUPAC Name(2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide
SMILESC[C@H](S[C@@H](C)C(=O)N/N=C/c1ccc(Cl)c(Cl)c1)C(=O)N/N=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl4N4O2S/c1-11(19(29)27-25-9-13-3-5-15(21)17(23)7-13)31-12(2)20(30)28-26-10-14-4-6-16(22)18(24)8-14/h3-12H,1-2H3,(H,27,29)(H,28,30)/b25-9-,26-10+/t11-,12-/m0/s1
InChIKeyUHGXATLARCOQTN-AJVAHUTHSA-N
XLogP5.41
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.27
LogP ≤ 55.41
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'}

Analyze (2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide with MolForge

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Related Compounds

ethyl N-[(Z)-(3,4-dichlorophenyl)methylideneamino]carbamate
CID 5399198
ethyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate
CID 6861622
N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide
CID 4104627
[2-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 5474227
(2R)-2-(4-cyanophenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]propanamide
CID 5433222
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 17389126
(2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 40567563
2-(4-cyanophenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]propanamide
CID 6265900
(2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 29039173
(2R)-2-(3,4-dichloroanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]propanamide
CID 7072993
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 926819
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 110525431

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide (CID 98573534) is (2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide is C[C@H](S[C@@H](C)C(=O)N/N=C/c1ccc(Cl)c(Cl)c1)C(=O)N/N=C\c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide?
The InChIKey is UHGXATLARCOQTN-AJVAHUTHSA-N. The full InChI is InChI=1S/C20H18Cl4N4O2S/c1-11(19(29)27-25-9-13-3-5-15(21)17(23)7-13)31-12(2)20(30)28-26-10-14-4-6-16(22)18(24)8-14/h3-12H,1-2H3,(H,27,29)(H,28,30)/b25-9-,26-10+/t11-,12-/m0/s1.
What are the key properties of (2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide?
(2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide has a molecular weight of 520.27 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide is sourced from PubChem (CID 98573534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).