N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C19H21N3O5S — CID 3110497

IUPACN-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(C(C)=NNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C19H21N3O5S/c1-13(15-6-9-17(26-2)18(10-15)27-3)20-21-19(23)12-28-11-14-4-7-16(8-5-14)22(24)25/h4-10H,11-12H2,1-3H3,(H,21,23)
InChIKeyRPBIUPWKQPVMNS-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.39
Rot. Bonds9

About N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 3110497) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID3110497
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(C(C)=NNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C19H21N3O5S/c1-13(15-6-9-17(26-2)18(10-15)27-3)20-21-19(23)12-28-11-14-4-7-16(8-5-14)22(24)25/h4-10H,11-12H2,1-3H3,(H,21,23)
InChIKeyRPBIUPWKQPVMNS-UHFFFAOYSA-N
XLogP3.39
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92652489
N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 46501689
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 92663668
2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4240241
[2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate
CID 3819834
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3110517
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 6134186
2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 92664451
N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 9014955
N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126338124
N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide
CID 5058567

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 3110497) is N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is COc1ccc(C(C)=NNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is RPBIUPWKQPVMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-13(15-6-9-17(26-2)18(10-15)27-3)20-21-19(23)12-28-11-14-4-7-16(8-5-14)22(24)25/h4-10H,11-12H2,1-3H3,(H,21,23).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 403.46 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 3110497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).