ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate

C31H27N3O5S2 — CID 43941586

About ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate

ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate (PubChem CID 43941586) has the molecular formula C31H27N3O5S2 and a molecular weight of 585.71 g/mol. Its IUPAC name is ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 43941586
• Molecular Formula: C31H27N3O5S2
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.14
• IUPAC Name: ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c3ccccc3ccc21
• InChI: InChI=1S/C31H27N3O5S2/c1-2-39-28(35)20-33-27-18-15-21-8-3-5-11-25(21)29(27)40-31(33)32-30(36)23-13-16-24(17-14-23)41(37,38)34-19-7-10-22-9-4-6-12-26(22)34/h3-6,8-9,11-18H,2,7,10,19-20H2,1H3/b32-31-
• InChIKey: AWTFFBKNVVVZDH-MVJHLKBCSA-N
• XLogP: 5.30
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate (CID 43941586) is ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c3ccccc3ccc21.

What is the InChIKey of ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?

The InChIKey is AWTFFBKNVVVZDH-MVJHLKBCSA-N. The full InChI is InChI=1S/C31H27N3O5S2/c1-2-39-28(35)20-33-27-18-15-21-8-3-5-11-25(21)29(27)40-31(33)32-30(36)23-13-16-24(17-14-23)41(37,38)34-19-7-10-22-9-4-6-12-26(22)34/h3-6,8-9,11-18H,2,7,10,19-20H2,1H3/b32-31-.

What are the key properties of ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?

ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate has a molecular weight of 585.71 g/mol, XLogP of 5.30, 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-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).