2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide

C14H11Cl2N3O4S — CID 1271122

IUPAC2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCc1sc(C=NNC(=O)COc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11Cl2N3O4S/c1-8-12(19(21)22)5-10(24-8)6-17-18-14(20)7-23-13-3-2-9(15)4-11(13)16/h2-6H,7H2,1H3,(H,18,20)
InChIKeyIACAHXIETOLICF-UHFFFAOYSA-N
MW388.23 g/mol
LogP3.80
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide

2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide (PubChem CID 1271122) has the molecular formula C14H11Cl2N3O4S and a molecular weight of 388.23 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide
PubChem CID1271122
Molecular FormulaC14H11Cl2N3O4S
Molecular Weight388.23 g/mol
Exact Mass386.98
IUPAC Name2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCc1sc(C=NNC(=O)COc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11Cl2N3O4S/c1-8-12(19(21)22)5-10(24-8)6-17-18-14(20)7-23-13-3-2-9(15)4-11(13)16/h2-6H,7H2,1H3,(H,18,20)
InChIKeyIACAHXIETOLICF-UHFFFAOYSA-N
XLogP3.80
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 53.80
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

2-(3-chlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide
CID 1271094
2-(3-chlorophenoxy)-N-[(Z)-(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5499272
2-(2,4-dichlorophenoxy)-N-[(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 1246133
5-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-nitrophenolate
CID 7034418
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 6899811
N-[(2,4-dichlorophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1381839
2-(2,4-dichlorophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135827964
2-(4-chloro-2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 766399
2-(2,4-dichlorophenoxy)-N-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]acetamide
CID 9060397
3-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7334056
N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 126125955
2-(2-bromo-4-chlorophenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 4925945

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide (CID 1271122) is 2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide is Cc1sc(C=NNC(=O)COc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide?
The InChIKey is IACAHXIETOLICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O4S/c1-8-12(19(21)22)5-10(24-8)6-17-18-14(20)7-23-13-3-2-9(15)4-11(13)16/h2-6H,7H2,1H3,(H,18,20).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide?
2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide has a molecular weight of 388.23 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 1271122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).