[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoate

C32H24ClN3O6S — CID 4005107

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
• PubChem CID: 4005107
• Molecular Formula: C32H24ClN3O6S
• Molecular Weight: 614.08 g/mol
• Exact Mass: 613.11
• IUPAC Name: [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-3-enoate
• SMILES: O=C(COC(=O)CC(=Cc1ccc(OCc2ccccc2)cc1)c1nc2ccccc2s1)Nc1ccc(Cl)cc1[N+](=O)[O-]
• 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)
• InChIKey: AUZACIWLUGFHNC-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 120.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).