N-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide

C14H13BrN2O2S — CID 1035045

IUPACN-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NN=Cc2ccc(Br)s2)c1
InChIInChI=1S/C14H13BrN2O2S/c1-10-3-2-4-11(7-10)19-9-14(18)17-16-8-12-5-6-13(15)20-12/h2-8H,9H2,1H3,(H,17,18)
InChIKeyOXNNNQZLEPZNSR-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.35
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide

N-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide (PubChem CID 1035045) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide
PubChem CID1035045
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC NameN-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NN=Cc2ccc(Br)s2)c1
InChIInChI=1S/C14H13BrN2O2S/c1-10-3-2-4-11(7-10)19-9-14(18)17-16-8-12-5-6-13(15)20-12/h2-8H,9H2,1H3,(H,17,18)
InChIKeyOXNNNQZLEPZNSR-UHFFFAOYSA-N
XLogP3.35
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylphenoxy)-N-[(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 968480
2-(3-bromophenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide
CID 6144474
2-(3-methylphenoxy)-N-[(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 947703
N-(furan-3-ylmethylideneamino)-2-(3-methylphenoxy)acetamide
CID 4923111
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 135852675
N-[(4-ethoxyphenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 689841
N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 5441093
N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 6005253
N-[(Z)-(3-methylphenyl)methylideneamino]-2-phenoxyacetamide
CID 5418273
N-[(4-cyanophenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 833030
N-[(E)-(4-cyanophenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 6910962
2-(3-methylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4924430

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide (CID 1035045) is N-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)NN=Cc2ccc(Br)s2)c1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide?
The InChIKey is OXNNNQZLEPZNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c1-10-3-2-4-11(7-10)19-9-14(18)17-16-8-12-5-6-13(15)20-12/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of N-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide?
N-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide has a molecular weight of 353.24 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 1035045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).