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

C23H23N3O3S — CID 8881712

IUPACN-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCCOc1cc2c(cc1/C=N\NC(=O)Cc1nc(-c3ccccc3)cs1)O[C@@H](C)C2
InChIInChI=1S/C23H23N3O3S/c1-3-28-20-10-17-9-15(2)29-21(17)11-18(20)13-24-26-22(27)12-23-25-19(14-30-23)16-7-5-4-6-8-16/h4-8,10-11,13-15H,3,9,12H2,1-2H3,(H,26,27)/b24-13-/t15-/m0/s1
InChIKeyJMTQEAYFWLRQAJ-PSHHWHLWSA-N
MW421.52 g/mol
LogP4.22
Rot. Bonds7

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

N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 8881712) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID8881712
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCCOc1cc2c(cc1/C=N\NC(=O)Cc1nc(-c3ccccc3)cs1)O[C@@H](C)C2
InChIInChI=1S/C23H23N3O3S/c1-3-28-20-10-17-9-15(2)29-21(17)11-18(20)13-24-26-22(27)12-23-25-19(14-30-23)16-7-5-4-6-8-16/h4-8,10-11,13-15H,3,9,12H2,1-2H3,(H,26,27)/b24-13-/t15-/m0/s1
InChIKeyJMTQEAYFWLRQAJ-PSHHWHLWSA-N
XLogP4.22
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.22
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-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463849
N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]pyridine-2-carboxamide
CID 9015674
2-(benzenesulfonamido)-N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]acetamide
CID 9237704
N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]pyridine-4-carboxamide
CID 9015212
N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176997
N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide
CID 9016663
4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid
CID 9013025
N-[(Z)-(2-bromophenyl)methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 8881360
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide
CID 103599372
(NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine
CID 94671581
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 8881280
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 135767838

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-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 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) is N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide is CCOc1cc2c(cc1/C=N\NC(=O)Cc1nc(-c3ccccc3)cs1)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-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is JMTQEAYFWLRQAJ-PSHHWHLWSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-3-28-20-10-17-9-15(2)29-21(17)11-18(20)13-24-26-22(27)12-23-25-19(14-30-23)16-7-5-4-6-8-16/h4-8,10-11,13-15H,3,9,12H2,1-2H3,(H,26,27)/b24-13-/t15-/m0/s1.
What are the key properties of N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide?
N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 421.52 g/mol, XLogP of 4.22, 7 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-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 8881712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).