2-[2-(3-chloro-4-fluorobenzoyl)imino-5,6-difluoro-1,3-benzothiazol-3-yl]propanoic acid

C17H10ClF3N2O3S — CID 89461399

About 2-[2-(3-chloro-4-fluorobenzoyl)imino-5,6-difluoro-1,3-benzothiazol-3-yl]propanoic acid

2-[2-(3-chloro-4-fluorobenzoyl)imino-5,6-difluoro-1,3-benzothiazol-3-yl]propanoic acid (PubChem CID 89461399) has the molecular formula C17H10ClF3N2O3S and a molecular weight of 414.79 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluorobenzoyl)imino-5,6-difluoro-1,3-benzothiazol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-(3-chloro-4-fluorobenzoyl)imino-5,6-difluoro-1,3-benzothiazol-3-yl]propanoic acid
• PubChem CID: 89461399
• Molecular Formula: C17H10ClF3N2O3S
• Molecular Weight: 414.79 g/mol
• Exact Mass: 414.01
• IUPAC Name: 2-[2-(3-chloro-4-fluorobenzoyl)imino-5,6-difluoro-1,3-benzothiazol-3-yl]propanoic acid
• SMILES: CC(C(=O)O)n1/c(=N/C(=O)c2ccc(F)c(Cl)c2)sc2cc(F)c(F)cc21
• InChI: InChI=1S/C17H10ClF3N2O3S/c1-7(16(25)26)23-13-5-11(20)12(21)6-14(13)27-17(23)22-15(24)8-2-3-10(19)9(18)4-8/h2-7H,1H3,(H,25,26)/b22-17-
• InChIKey: ASSCAYDSGPUJCB-XLNRJJMWSA-N
• XLogP: 4.16
• TPSA: 71.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.79
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-fluorobenzoyl)imino-5,6-difluoro-1,3-benzothiazol-3-yl]propanoic acid?

The IUPAC name of 2-[2-(3-chloro-4-fluorobenzoyl)imino-5,6-difluoro-1,3-benzothiazol-3-yl]propanoic acid (CID 89461399) is 2-[2-(3-chloro-4-fluorobenzoyl)imino-5,6-difluoro-1,3-benzothiazol-3-yl]propanoic acid.

What is the SMILES notation for 2-[2-(3-chloro-4-fluorobenzoyl)imino-5,6-difluoro-1,3-benzothiazol-3-yl]propanoic acid?

The canonical SMILES for 2-[2-(3-chloro-4-fluorobenzoyl)imino-5,6-difluoro-1,3-benzothiazol-3-yl]propanoic acid is CC(C(=O)O)n1/c(=N/C(=O)c2ccc(F)c(Cl)c2)sc2cc(F)c(F)cc21.

What is the InChIKey of 2-[2-(3-chloro-4-fluorobenzoyl)imino-5,6-difluoro-1,3-benzothiazol-3-yl]propanoic acid?

The InChIKey is ASSCAYDSGPUJCB-XLNRJJMWSA-N. The full InChI is InChI=1S/C17H10ClF3N2O3S/c1-7(16(25)26)23-13-5-11(20)12(21)6-14(13)27-17(23)22-15(24)8-2-3-10(19)9(18)4-8/h2-7H,1H3,(H,25,26)/b22-17-.

What are the key properties of 2-[2-(3-chloro-4-fluorobenzoyl)imino-5,6-difluoro-1,3-benzothiazol-3-yl]propanoic acid?

2-[2-(3-chloro-4-fluorobenzoyl)imino-5,6-difluoro-1,3-benzothiazol-3-yl]propanoic acid has a molecular weight of 414.79 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-chloro-4-fluorobenzoyl)imino-5,6-difluoro-1,3-benzothiazol-3-yl]propanoic acid is sourced from PubChem (CID 89461399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).