2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide

C15H14BrClN2O2S — CID 5434198

IUPAC2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide
SMILESCc1cc(C)c(OCC(=O)N/N=C\c2ccc(Cl)s2)c(Br)c1
InChIInChI=1S/C15H14BrClN2O2S/c1-9-5-10(2)15(12(16)6-9)21-8-14(20)19-18-7-11-3-4-13(17)22-11/h3-7H,8H2,1-2H3,(H,19,20)/b18-7-
InChIKeyKSFGOVLFPZKLQC-WSVATBPTSA-N
MW401.71 g/mol
LogP4.31
Rot. Bonds5

About 2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide

2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide (PubChem CID 5434198) has the molecular formula C15H14BrClN2O2S and a molecular weight of 401.71 g/mol. Its IUPAC name is 2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide
PubChem CID5434198
Molecular FormulaC15H14BrClN2O2S
Molecular Weight401.71 g/mol
Exact Mass399.96
IUPAC Name2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide
SMILESCc1cc(C)c(OCC(=O)N/N=C\c2ccc(Cl)s2)c(Br)c1
InChIInChI=1S/C15H14BrClN2O2S/c1-9-5-10(2)15(12(16)6-9)21-8-14(20)19-18-7-11-3-4-13(17)22-11/h3-7H,8H2,1-2H3,(H,19,20)/b18-7-
InChIKeyKSFGOVLFPZKLQC-WSVATBPTSA-N
XLogP4.31
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.71
LogP ≤ 54.31
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-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 28628688
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135822484
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]acetamide
CID 135716591
2-(3-bromophenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide
CID 6144474
2-(2,6-dibromo-4-methylphenoxy)-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 1034891
2-(2-bromo-4,6-dimethylphenoxy)-N-[(4-hydroxy-3-iodophenyl)methylideneamino]acetamide
CID 3928116
2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135644402
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135881814
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 28628696
2-(2-bromo-4,6-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)acetamide
CID 5169100
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5438506
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide
CID 38052163

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide (CID 5434198) is 2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide is Cc1cc(C)c(OCC(=O)N/N=C\c2ccc(Cl)s2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide?
The InChIKey is KSFGOVLFPZKLQC-WSVATBPTSA-N. The full InChI is InChI=1S/C15H14BrClN2O2S/c1-9-5-10(2)15(12(16)6-9)21-8-14(20)19-18-7-11-3-4-13(17)22-11/h3-7H,8H2,1-2H3,(H,19,20)/b18-7-.
What are the key properties of 2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide?
2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide has a molecular weight of 401.71 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 5434198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).