N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide

C26H23F2N3O4S2 — CID 3248408

About N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide

N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide (PubChem CID 3248408) has the molecular formula C26H23F2N3O4S2 and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide.

Molecular Properties

• Compound Name: N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
• PubChem CID: 3248408
• Molecular Formula: C26H23F2N3O4S2
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.11
• IUPAC Name: N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
• SMILES: COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C26H23F2N3O4S2/c1-35-14-13-30-24-21(28)15-19(27)16-23(24)36-26(30)29-25(32)18-8-10-20(11-9-18)37(33,34)31-12-4-6-17-5-2-3-7-22(17)31/h2-3,5,7-11,15-16H,4,6,12-14H2,1H3/b29-26-
• InChIKey: ZQADBBZKJMIUAU-WCTVFOPTSA-N
• XLogP: 4.51
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?

The IUPAC name of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide (CID 3248408) is N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide.

What is the SMILES notation for N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?

The canonical SMILES for N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide is COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(F)cc(F)c21.

What is the InChIKey of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?

The InChIKey is ZQADBBZKJMIUAU-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H23F2N3O4S2/c1-35-14-13-30-24-21(28)15-19(27)16-23(24)36-26(30)29-25(32)18-8-10-20(11-9-18)37(33,34)31-12-4-6-17-5-2-3-7-22(17)31/h2-3,5,7-11,15-16H,4,6,12-14H2,1H3/b29-26-.

What are the key properties of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?

N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide has a molecular weight of 543.62 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide is sourced from PubChem (CID 3248408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).