N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide

C22H22BrN3O2S2 — CID 4083477

About N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide

N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide (PubChem CID 4083477) has the molecular formula C22H22BrN3O2S2 and a molecular weight of 504.48 g/mol. Its IUPAC name is N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide
• PubChem CID: 4083477
• Molecular Formula: C22H22BrN3O2S2
• Molecular Weight: 504.48 g/mol
• Exact Mass: 503.03
• IUPAC Name: N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide
• SMILES: CCn1/c(=N/C(=O)CSCC(=O)N2CCCc3ccccc32)sc2cc(Br)ccc21
• InChI: InChI=1S/C22H22BrN3O2S2/c1-2-25-18-10-9-16(23)12-19(18)30-22(25)24-20(27)13-29-14-21(28)26-11-5-7-15-6-3-4-8-17(15)26/h3-4,6,8-10,12H,2,5,7,11,13-14H2,1H3/b24-22-
• InChIKey: SBWFSYIEWMHSNV-GYHWCHFESA-N
• XLogP: 4.63
• TPSA: 54.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.48
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide?

The IUPAC name of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide (CID 4083477) is N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide.

What is the SMILES notation for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide?

The canonical SMILES for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide is CCn1/c(=N/C(=O)CSCC(=O)N2CCCc3ccccc32)sc2cc(Br)ccc21.

What is the InChIKey of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide?

The InChIKey is SBWFSYIEWMHSNV-GYHWCHFESA-N. The full InChI is InChI=1S/C22H22BrN3O2S2/c1-2-25-18-10-9-16(23)12-19(18)30-22(25)24-20(27)13-29-14-21(28)26-11-5-7-15-6-3-4-8-17(15)26/h3-4,6,8-10,12H,2,5,7,11,13-14H2,1H3/b24-22-.

What are the key properties of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide?

N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide has a molecular weight of 504.48 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 4083477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).