[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate

C21H20N2O3S — CID 19324279

IUPAC[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate
SMILESCc1ccc(OCc2cccc(C(=O)O/N=C(\N)c3cccs3)c2)c(C)c1
InChIInChI=1S/C21H20N2O3S/c1-14-8-9-18(15(2)11-14)25-13-16-5-3-6-17(12-16)21(24)26-23-20(22)19-7-4-10-27-19/h3-12H,13H2,1-2H3,(H2,22,23)
InChIKeyNWUUQYRYRDKUMX-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.42
Rot. Bonds6

About [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate

[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate (PubChem CID 19324279) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate
PubChem CID19324279
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate
SMILESCc1ccc(OCc2cccc(C(=O)O/N=C(\N)c3cccs3)c2)c(C)c1
InChIInChI=1S/C21H20N2O3S/c1-14-8-9-18(15(2)11-14)25-13-16-5-3-6-17(12-16)21(24)26-23-20(22)19-7-4-10-27-19/h3-12H,13H2,1-2H3,(H2,22,23)
InChIKeyNWUUQYRYRDKUMX-UHFFFAOYSA-N
XLogP4.42
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(4-chlorophenoxy)methyl]benzoate
CID 19296291
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
CID 19296282
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 19324251
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 19324303
(2,4-dimethylphenyl) thiophene-2-carboxylate
CID 13404169
(2,4-dimethylphenyl) 3-(methoxymethyl)benzoate
CID 55383167
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate
CID 19324371
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxylate
CID 19296303
3-[(2-bromo-4-methylphenoxy)methyl]benzamide
CID 28602474
4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793557
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate
CID 19296123
3-methyl-4-[(3-methylphenyl)methoxy]benzoic acid
CID 82051650

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate?
The IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate (CID 19324279) is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate.
What is the SMILES notation for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate?
The canonical SMILES for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate is Cc1ccc(OCc2cccc(C(=O)O/N=C(\N)c3cccs3)c2)c(C)c1.
What is the InChIKey of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate?
The InChIKey is NWUUQYRYRDKUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-14-8-9-18(15(2)11-14)25-13-16-5-3-6-17(12-16)21(24)26-23-20(22)19-7-4-10-27-19/h3-12H,13H2,1-2H3,(H2,22,23).
What are the key properties of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate?
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate has a molecular weight of 380.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate is sourced from PubChem (CID 19324279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).