2-(3-chlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide

C14H12ClN3O4S — CID 1271094

IUPAC2-(3-chlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCc1sc(C=NNC(=O)COc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClN3O4S/c1-9-13(18(20)21)6-12(23-9)7-16-17-14(19)8-22-11-4-2-3-10(15)5-11/h2-7H,8H2,1H3,(H,17,19)
InChIKeyZRMUHSORZSVGJN-UHFFFAOYSA-N
MW353.79 g/mol
LogP3.15
Rot. Bonds6

About 2-(3-chlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide

2-(3-chlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide (PubChem CID 1271094) has the molecular formula C14H12ClN3O4S and a molecular weight of 353.79 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide
PubChem CID1271094
Molecular FormulaC14H12ClN3O4S
Molecular Weight353.79 g/mol
Exact Mass353.02
IUPAC Name2-(3-chlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCc1sc(C=NNC(=O)COc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClN3O4S/c1-9-13(18(20)21)6-12(23-9)7-16-17-14(19)8-22-11-4-2-3-10(15)5-11/h2-7H,8H2,1H3,(H,17,19)
InChIKeyZRMUHSORZSVGJN-UHFFFAOYSA-N
XLogP3.15
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 53.15
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-[(Z)-(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5499272
2-(2,4-dichlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide
CID 1271122
2-(3-chlorophenoxy)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 7039264
2-(3-chlorophenoxy)-N-[(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 5084295
2-(3-chlorophenoxy)-N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 19165680
2-(3-chlorophenoxy)-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 7039861
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 96881501
2-(3-chlorophenoxy)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 3947681
2-(3-chlorophenoxy)-N-(2-nitrophenyl)acetamide
CID 2788510
2-(3-chlorophenoxy)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5401693
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1246148
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 6895231

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide (CID 1271094) is 2-(3-chlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide is Cc1sc(C=NNC(=O)COc2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-chlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide?
The InChIKey is ZRMUHSORZSVGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4S/c1-9-13(18(20)21)6-12(23-9)7-16-17-14(19)8-22-11-4-2-3-10(15)5-11/h2-7H,8H2,1H3,(H,17,19).
What are the key properties of 2-(3-chlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide?
2-(3-chlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide has a molecular weight of 353.79 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[(5-methyl-4-nitrothiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 1271094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).