methyl 2-[4,6-difluoro-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C24H15F2N3O3S2 — CID 3441602

About methyl 2-[4,6-difluoro-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4,6-difluoro-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3441602) has the molecular formula C24H15F2N3O3S2 and a molecular weight of 495.53 g/mol. Its IUPAC name is methyl 2-[4,6-difluoro-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4,6-difluoro-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 3441602
• Molecular Formula: C24H15F2N3O3S2
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.05
• IUPAC Name: methyl 2-[4,6-difluoro-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C24H15F2N3O3S2/c1-32-21(30)12-29-22-16(26)9-13(25)10-20(22)34-24(29)28-23(31)15-11-18(19-7-4-8-33-19)27-17-6-3-2-5-14(15)17/h2-11H,12H2,1H3/b28-24-
• InChIKey: FJDIHMJSHKPGCT-COOPMVRXSA-N
• XLogP: 5.17
• TPSA: 73.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,6-difluoro-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[4,6-difluoro-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 3441602) is methyl 2-[4,6-difluoro-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[4,6-difluoro-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[4,6-difluoro-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(F)cc(F)c21.

What is the InChIKey of methyl 2-[4,6-difluoro-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is FJDIHMJSHKPGCT-COOPMVRXSA-N. The full InChI is InChI=1S/C24H15F2N3O3S2/c1-32-21(30)12-29-22-16(26)9-13(25)10-20(22)34-24(29)28-23(31)15-11-18(19-7-4-8-33-19)27-17-6-3-2-5-14(15)17/h2-11H,12H2,1H3/b28-24-.

What are the key properties of methyl 2-[4,6-difluoro-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[4,6-difluoro-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 495.53 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4,6-difluoro-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3441602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).