About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoate
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoate (PubChem CID 4005107) has the molecular formula C32H24ClN3O6S
and a molecular weight of 614.08 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoate.
Molecular Properties
| Compound Name | [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoate |
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| PubChem CID | 4005107 |
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| Molecular Formula | C32H24ClN3O6S |
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| Molecular Weight | 614.08 g/mol |
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| Exact Mass | 613.11 |
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| IUPAC Name | [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoate |
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| SMILES | O=C(COC(=O)CC(=Cc1ccc(OCc2ccccc2)cc1)c1nc2ccccc2s1)Nc1ccc(Cl)cc1[N+](=O)[O-] |
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| InChI | InChI=1S/C32H24ClN3O6S/c33-24-12-15-26(28(18-24)36(39)40)34-30(37)20-42-31(38)17-23(32-35-27-8-4-5-9-29(27)43-32)16-21-10-13-25(14-11-21)41-19-22-6-2-1-3-7-22/h1-16,18H,17,19-20H2,(H,34,37) |
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| InChIKey | AUZACIWLUGFHNC-UHFFFAOYSA-N |
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| XLogP | 7.55 |
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| TPSA | 120.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 614.08 |
| LogP ≤ 5 | 7.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoate (CID 4005107) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoate is O=C(COC(=O)CC(=Cc1ccc(OCc2ccccc2)cc1)c1nc2ccccc2s1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoate?
The InChIKey is AUZACIWLUGFHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN3O6S/c33-24-12-15-26(28(18-24)36(39)40)34-30(37)20-42-31(38)17-23(32-35-27-8-4-5-9-29(27)43-32)16-21-10-13-25(14-11-21)41-19-22-6-2-1-3-7-22/h1-16,18H,17,19-20H2,(H,34,37).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoate has a molecular weight of 614.08 g/mol, XLogP of 7.55, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoate is sourced from PubChem (CID 4005107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).