2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide

C26H26N4O6S — CID 126020544

IUPAC2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCCOc1cc(/C=N\NC(=O)CSc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C26H26N4O6S/c1-3-35-24-14-19(8-13-23(24)36-16-25(31)28-22-7-5-4-6-18(22)2)15-27-29-26(32)17-37-21-11-9-20(10-12-21)30(33)34/h4-15H,3,16-17H2,1-2H3,(H,28,31)(H,29,32)/b27-15-
InChIKeyOCFCLLPKACTBON-DICXZTSXSA-N
MW522.58 g/mol
LogP4.56
Rot. Bonds12

About 2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide

2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126020544) has the molecular formula C26H26N4O6S and a molecular weight of 522.58 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
PubChem CID126020544
Molecular FormulaC26H26N4O6S
Molecular Weight522.58 g/mol
Exact Mass522.16
IUPAC Name2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCCOc1cc(/C=N\NC(=O)CSc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C26H26N4O6S/c1-3-35-24-14-19(8-13-23(24)36-16-25(31)28-22-7-5-4-6-18(22)2)15-27-29-26(32)17-37-21-11-9-20(10-12-21)30(33)34/h4-15H,3,16-17H2,1-2H3,(H,28,31)(H,29,32)/b27-15-
InChIKeyOCFCLLPKACTBON-DICXZTSXSA-N
XLogP4.56
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126018805
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19617913
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 5429358
N-[(E)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 126018675
N-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126272475
2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126016728
N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126270335
N-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-(2-methylanilino)acetamide
CID 5131261
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126172656
2-(3-bromophenoxy)-N-[(E)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126021656
5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 126018317
N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 126021151

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126020544) is 2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is CCOc1cc(/C=N\NC(=O)CSc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is OCFCLLPKACTBON-DICXZTSXSA-N. The full InChI is InChI=1S/C26H26N4O6S/c1-3-35-24-14-19(8-13-23(24)36-16-25(31)28-22-7-5-4-6-18(22)2)15-27-29-26(32)17-37-21-11-9-20(10-12-21)30(33)34/h4-15H,3,16-17H2,1-2H3,(H,28,31)(H,29,32)/b27-15-.
What are the key properties of 2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?
2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 522.58 g/mol, XLogP of 4.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126020544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).