(E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide

C21H21N3O6S — CID 41092184

About (E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 41092184) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is (E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 41092184
• Molecular Formula: C21H21N3O6S
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.12
• IUPAC Name: (E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
• SMILES: COCCn1/c(=N/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C21H21N3O6S/c1-28-10-9-23-16-12-17(29-2)18(30-3)13-19(16)31-21(23)22-20(25)8-7-14-5-4-6-15(11-14)24(26)27/h4-8,11-13H,9-10H2,1-3H3/b8-7+,22-21-
• InChIKey: PQFIDRGNQKGGLY-JFPQUMELSA-N
• XLogP: 3.42
• TPSA: 105.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide (CID 41092184) is (E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide is COCCn1/c(=N/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2cc(OC)c(OC)cc21.

What is the InChIKey of (E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide?

The InChIKey is PQFIDRGNQKGGLY-JFPQUMELSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-28-10-9-23-16-12-17(29-2)18(30-3)13-19(16)31-21(23)22-20(25)8-7-14-5-4-6-15(11-14)24(26)27/h4-8,11-13H,9-10H2,1-3H3/b8-7+,22-21-.

What are the key properties of (E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide?

(E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 443.48 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 41092184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).