2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide

C21H21N3O4S2 — CID 3428166

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 3428166) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
• PubChem CID: 3428166
• Molecular Formula: C21H21N3O4S2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.10
• IUPAC Name: 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
• SMILES: Cn1/c(=N\C(=O)CS(=O)(=O)CC(=O)N2CCCc3ccccc32)sc2ccccc21
• InChI: InChI=1S/C21H21N3O4S2/c1-23-17-10-4-5-11-18(17)29-21(23)22-19(25)13-30(27,28)14-20(26)24-12-6-8-15-7-2-3-9-16(15)24/h2-5,7,9-11H,6,8,12-14H2,1H3/b22-21+
• InChIKey: BAQOKPZNBVEZJK-QURGRASLSA-N
• XLogP: 2.06
• TPSA: 88.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide?

The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide (CID 3428166) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide.

What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide?

The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide is Cn1/c(=N\C(=O)CS(=O)(=O)CC(=O)N2CCCc3ccccc32)sc2ccccc21.

What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide?

The InChIKey is BAQOKPZNBVEZJK-QURGRASLSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-23-17-10-4-5-11-18(17)29-21(23)22-19(25)13-30(27,28)14-20(26)24-12-6-8-15-7-2-3-9-16(15)24/h2-5,7,9-11H,6,8,12-14H2,1H3/b22-21+.

What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide?

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 443.55 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 3428166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).