N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

C18H21N3O3S — CID 9463849

IUPACN-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
SMILESCCOc1cc2c(cc1/C=N\NC(=O)Cc1csc(C)n1)O[C@@H](C)C2
InChIInChI=1S/C18H21N3O3S/c1-4-23-16-6-13-5-11(2)24-17(13)7-14(16)9-19-21-18(22)8-15-10-25-12(3)20-15/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,22)/b19-9-/t11-/m0/s1
InChIKeyNYBSNLSICVSLDH-FBRGWYAUSA-N
MW359.45 g/mol
LogP2.87
Rot. Bonds6

About N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide (PubChem CID 9463849) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
PubChem CID9463849
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
SMILESCCOc1cc2c(cc1/C=N\NC(=O)Cc1csc(C)n1)O[C@@H](C)C2
InChIInChI=1S/C18H21N3O3S/c1-4-23-16-6-13-5-11(2)24-17(13)7-14(16)9-19-21-18(22)8-15-10-25-12(3)20-15/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,22)/b19-9-/t11-/m0/s1
InChIKeyNYBSNLSICVSLDH-FBRGWYAUSA-N
XLogP2.87
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 8881712
N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]pyridine-2-carboxamide
CID 9015674
N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]pyridine-4-carboxamide
CID 9015212
N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide
CID 9016663
N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 24529752
2-(benzenesulfonamido)-N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]acetamide
CID 9237704
(NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine
CID 94671581
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111381683
4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid
CID 9013025
N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176997
N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide
CID 24665720
N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 74649315

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide (CID 9463849) is N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide is CCOc1cc2c(cc1/C=N\NC(=O)Cc1csc(C)n1)O[C@@H](C)C2.
What is the InChIKey of N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The InChIKey is NYBSNLSICVSLDH-FBRGWYAUSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-4-23-16-6-13-5-11(2)24-17(13)7-14(16)9-19-21-18(22)8-15-10-25-12(3)20-15/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,22)/b19-9-/t11-/m0/s1.
What are the key properties of N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide has a molecular weight of 359.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 9463849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).