N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide

C17H17N3O4S — CID 6142556

IUPACN-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N/N=C\c1ccc(SCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4S/c21-8-9-25-16-7-6-14(10-15(16)20(23)24)12-18-19-17(22)11-13-4-2-1-3-5-13/h1-7,10,12,21H,8-9,11H2,(H,19,22)/b18-12-
InChIKeyCXZIZHLHNKIKNO-PDGQHHTCSA-N
MW359.41 g/mol
LogP2.37
Rot. Bonds8

About N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide

N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide (PubChem CID 6142556) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide
PubChem CID6142556
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N/N=C\c1ccc(SCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4S/c21-8-9-25-16-7-6-14(10-15(16)20(23)24)12-18-19-17(22)11-13-4-2-1-3-5-13/h1-7,10,12,21H,8-9,11H2,(H,19,22)/b18-12-
InChIKeyCXZIZHLHNKIKNO-PDGQHHTCSA-N
XLogP2.37
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol
CID 39378671
N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 44615989
1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea
CID 39378546
2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol
CID 3502572
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-hydroxyphenyl)acetamide
CID 135405790
N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
CID 3282009
2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid
CID 41016971
2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
CID 9359661
N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]-N-phenylpropanediamide
CID 4567494
4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide
CID 9212797

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide?
The IUPAC name of N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide (CID 6142556) is N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide.
What is the SMILES notation for N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide?
The canonical SMILES for N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide is O=C(Cc1ccccc1)N/N=C\c1ccc(SCCO)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide?
The InChIKey is CXZIZHLHNKIKNO-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H17N3O4S/c21-8-9-25-16-7-6-14(10-15(16)20(23)24)12-18-19-17(22)11-13-4-2-1-3-5-13/h1-7,10,12,21H,8-9,11H2,(H,19,22)/b18-12-.
What are the key properties of N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide?
N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide has a molecular weight of 359.41 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 6142556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).