ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate

C21H26N4O6S2 — CID 4298949

About ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4298949) has the molecular formula C21H26N4O6S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4298949
• Molecular Formula: C21H26N4O6S2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.13
• IUPAC Name: ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCCCCC2)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C21H26N4O6S2/c1-2-31-20(28)12-24-16-8-7-15(25(29)30)11-17(16)33-21(24)22-18(26)13-32-14-19(27)23-9-5-3-4-6-10-23/h7-8,11H,2-6,9-10,12-14H2,1H3/b22-21-
• InChIKey: GRXDWBWQRQFRHY-DQRAZIAOSA-N
• XLogP: 2.74
• TPSA: 124.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate (CID 4298949) is ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCCCCC2)sc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?

The InChIKey is GRXDWBWQRQFRHY-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H26N4O6S2/c1-2-31-20(28)12-24-16-8-7-15(25(29)30)11-17(16)33-21(24)22-18(26)13-32-14-19(27)23-9-5-3-4-6-10-23/h7-8,11H,2-6,9-10,12-14H2,1H3/b22-21-.

What are the key properties of ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 494.60 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4298949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).