(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide

C16H15N3O4S — CID 135619152

IUPAC(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide
SMILESC[C@H](Sc1ccccc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H15N3O4S/c1-11(24-14-5-3-2-4-6-14)16(21)18-17-10-12-9-13(19(22)23)7-8-15(12)20/h2-11,20H,1H3,(H,18,21)/b17-10-/t11-/m0/s1
InChIKeyMSCYMWDMIQKFRB-MTUBTWAWSA-N
MW345.38 g/mol
LogP2.93
Rot. Bonds6

About (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide

(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide (PubChem CID 135619152) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide
PubChem CID135619152
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide
SMILESC[C@H](Sc1ccccc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H15N3O4S/c1-11(24-14-5-3-2-4-6-14)16(21)18-17-10-12-9-13(19(22)23)7-8-15(12)20/h2-11,20H,1H3,(H,18,21)/b17-10-/t11-/m0/s1
InChIKeyMSCYMWDMIQKFRB-MTUBTWAWSA-N
XLogP2.93
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

(2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide
CID 126008117
(2R)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)propanamide
CID 135682567
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 135683234
N-[(2S)-1-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 135479231
N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 137231638
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346
(2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 137207087
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 135830802
(2R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 137065289
2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 135957595
(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
CID 126123139
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-phenyloxamide
CID 3817140

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide?
The IUPAC name of (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide (CID 135619152) is (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide is C[C@H](Sc1ccccc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide?
The InChIKey is MSCYMWDMIQKFRB-MTUBTWAWSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-11(24-14-5-3-2-4-6-14)16(21)18-17-10-12-9-13(19(22)23)7-8-15(12)20/h2-11,20H,1H3,(H,18,21)/b17-10-/t11-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide?
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide has a molecular weight of 345.38 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 135619152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).