ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

C26H22ClN3O7S2 — CID 121043064

About ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 121043064) has the molecular formula C26H22ClN3O7S2 and a molecular weight of 588.06 g/mol. Its IUPAC name is ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 121043064
• Molecular Formula: C26H22ClN3O7S2
• Molecular Weight: 588.06 g/mol
• Exact Mass: 587.06
• IUPAC Name: ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C26H22ClN3O7S2/c1-2-35-24(31)15-30-20-13-21-22(37-11-10-36-21)14-23(20)38-26(30)28-25(32)16-4-3-5-18(12-16)29-39(33,34)19-8-6-17(27)7-9-19/h3-9,12-14,29H,2,10-11,15H2,1H3/b28-26-
• InChIKey: HZUZZLBMFWFZFI-SGEDCAFJSA-N
• XLogP: 4.23
• TPSA: 125.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.06
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 121043064) is ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The InChIKey is HZUZZLBMFWFZFI-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H22ClN3O7S2/c1-2-35-24(31)15-30-20-13-21-22(37-11-10-36-21)14-23(20)38-26(30)28-25(32)16-4-3-5-18(12-16)29-39(33,34)19-8-6-17(27)7-9-19/h3-9,12-14,29H,2,10-11,15H2,1H3/b28-26-.

What are the key properties of ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 588.06 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 121043064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).