ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

C20H19BrN2O5S — CID 41007564

About ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41007564) has the molecular formula C20H19BrN2O5S and a molecular weight of 479.35 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41007564
• Molecular Formula: C20H19BrN2O5S
• Molecular Weight: 479.35 g/mol
• Exact Mass: 478.02
• IUPAC Name: ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C20H19BrN2O5S/c1-4-28-18(24)11-23-14-9-15(26-2)16(27-3)10-17(14)29-20(23)22-19(25)12-5-7-13(21)8-6-12/h5-10H,4,11H2,1-3H3/b22-20-
• InChIKey: HTCSEYZSBTYAOO-XDOYNYLZSA-N
• XLogP: 3.79
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.35
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 41007564) is ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(OC)c(OC)cc21.

What is the InChIKey of ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is HTCSEYZSBTYAOO-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19BrN2O5S/c1-4-28-18(24)11-23-14-9-15(26-2)16(27-3)10-17(14)29-20(23)22-19(25)12-5-7-13(21)8-6-12/h5-10H,4,11H2,1-3H3/b22-20-.

What are the key properties of ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 479.35 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(4-bromobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41007564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).