ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate

C21H19N3O5S — CID 40927761

About ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40927761) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 40927761
• Molecular Formula: C21H19N3O5S
• Molecular Weight: 425.47 g/mol
• Exact Mass: 425.10
• IUPAC Name: ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2cc(C)ccc21
• InChI: InChI=1S/C21H19N3O5S/c1-3-29-20(26)13-23-17-9-7-14(2)11-18(17)30-21(23)22-19(25)10-8-15-5-4-6-16(12-15)24(27)28/h4-12H,3,13H2,1-2H3/b10-8+,22-21-
• InChIKey: MGSHEWPPVMBYPU-MOJFTOGDSA-N
• XLogP: 3.62
• TPSA: 103.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.47
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 40927761) is ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2cc(C)ccc21.

What is the InChIKey of ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is MGSHEWPPVMBYPU-MOJFTOGDSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-3-29-20(26)13-23-17-9-7-14(2)11-18(17)30-21(23)22-19(25)10-8-15-5-4-6-16(12-15)24(27)28/h4-12H,3,13H2,1-2H3/b10-8+,22-21-.

What are the key properties of ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 425.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40927761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).