HCID73855084

3-[3-benzyl-5-(3-methyl-3H-benzothiazol-2-ylidene)-4-oxothiazolidin-2-ylideneamino]-4-ethylaminobenzoic acid tert-butyl ester

tert-butyl 3-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzoate

C31H32N4O3S2572.7 g/mol

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IDENTITY

结构与身份

标准SMILES: CCNc1ccc(C(=O)OC(C)(C)C)cc1N=C1SC(=C2Sc3ccccc3N2C)C(=O)N1Cc1ccccc1
InChIKey: HJVFICMBBUHHHX-UHFFFAOYSA-N
分子式: C31H32N4O3S2
平均分子量: 572.7 g/mol
单同位素质量: 572.19158324

COMPUTED

结构计算性质

已同步

XLogP: 7.1
极性表面积: 125 Å²
氢键供体: 1
氢键受体: 8
可旋转键: 8
重原子: 40
形式电荷: 0
复杂度: 1,000

ALIASES

名称与别名

共 4 条

SCHEMBL2335171HJVFICMBBUHHHX-UHFFFAOYSA-N3-[3-benzyl-5-(3-methyl-3H-benzothiazol-2-ylidene)-4-oxothiazolidin-2-ylideneamino]-4-ethylaminobenzoic acid tert-butyl ester3-[3-benzyl-5-(3-methyl-3H-benzothiazol-2-ylidene)-4-oxothiazolidin-2-ylideneamino]4-ethylaminobenzoic Acid Tert-Butyl Ester

REACTIONS

参与反应

4 条

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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uspto-grants-2006_10 · 10.6084/m9.figshare.5104873.v1 · US07115640B2

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uspto-grants-2006_10 · 10.6084/m9.figshare.5104873.v1 · US07115640B2

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Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D

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