(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide

C17H16ClN3O5S — CID 136754590

IUPAC(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N\NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H16ClN3O5S/c1-10(27-13-5-3-12(18)4-6-13)17(23)20-19-9-11-7-14(21(24)25)16(22)15(8-11)26-2/h3-10,22H,1-2H3,(H,20,23)/b19-9-/t10-/m0/s1
InChIKeyJSFDENMLQYFLML-OVNPTBDBSA-N
MW409.85 g/mol
LogP3.59
Rot. Bonds7

About (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide

(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide (PubChem CID 136754590) has the molecular formula C17H16ClN3O5S and a molecular weight of 409.85 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
PubChem CID136754590
Molecular FormulaC17H16ClN3O5S
Molecular Weight409.85 g/mol
Exact Mass409.05
IUPAC Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N\NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H16ClN3O5S/c1-10(27-13-5-3-12(18)4-6-13)17(23)20-19-9-11-7-14(21(24)25)16(22)15(8-11)26-2/h3-10,22H,1-2H3,(H,20,23)/b19-9-/t10-/m0/s1
InChIKeyJSFDENMLQYFLML-OVNPTBDBSA-N
XLogP3.59
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 5003322
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide
CID 135813833
(2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 135955331
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
4-[(Z)-[(3-chlorophenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135593942
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919
4-[[(3-chlorophenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 4965646
2-fluoro-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135583258
N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 135813876
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135827350
1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 136781838
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135643459

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide (CID 136754590) is (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide is COc1cc(/C=N\NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?
The InChIKey is JSFDENMLQYFLML-OVNPTBDBSA-N. The full InChI is InChI=1S/C17H16ClN3O5S/c1-10(27-13-5-3-12(18)4-6-13)17(23)20-19-9-11-7-14(21(24)25)16(22)15(8-11)26-2/h3-10,22H,1-2H3,(H,20,23)/b19-9-/t10-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide has a molecular weight of 409.85 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 136754590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).