2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide

C20H17N3O4S — CID 3948367

IUPAC2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESO=C(CSCc1ccccc1)NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H17N3O4S/c24-20(14-28-13-15-4-2-1-3-5-15)22-21-12-18-10-11-19(27-18)16-6-8-17(9-7-16)23(25)26/h1-12H,13-14H2,(H,22,24)
InChIKeyCKCYZLMBXDOHRD-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.24
Rot. Bonds8

About 2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide

2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 3948367) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
PubChem CID3948367
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESO=C(CSCc1ccccc1)NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H17N3O4S/c24-20(14-28-13-15-4-2-1-3-5-15)22-21-12-18-10-11-19(27-18)16-6-8-17(9-7-16)23(25)26/h1-12H,13-14H2,(H,22,24)
InChIKeyCKCYZLMBXDOHRD-UHFFFAOYSA-N
XLogP4.24
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
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

N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5333131
N-[2-[(2E)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-2,2-diphenylacetamide
CID 171980358
2-(4-methoxyphenyl)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6897039
2-(2-nitrophenoxy)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6871801
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylmethoxybenzamide
CID 6873079
2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 804807
N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 6882170
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657666
N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 21370500
N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3990726
N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridine-3-carboxamide
CID 5414471
2-(4-tert-butylphenoxy)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6898636

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide (CID 3948367) is 2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide is O=C(CSCc1ccccc1)NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The InChIKey is CKCYZLMBXDOHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c24-20(14-28-13-15-4-2-1-3-5-15)22-21-12-18-10-11-19(27-18)16-6-8-17(9-7-16)23(25)26/h1-12H,13-14H2,(H,22,24).
What are the key properties of 2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 395.44 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 3948367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).