2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

C19H15ClF3NO4S — CID 87622342

About 2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 87622342) has the molecular formula C19H15ClF3NO4S and a molecular weight of 445.85 g/mol. Its IUPAC name is 2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
• PubChem CID: 87622342
• Molecular Formula: C19H15ClF3NO4S
• Molecular Weight: 445.85 g/mol
• Exact Mass: 445.04
• IUPAC Name: 2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
• SMILES: COc1c(C2OC(CC(=O)O)C(=S)Nc3ccc(Cl)cc32)cccc1C(F)(F)F
• InChI: InChI=1S/C19H15ClF3NO4S/c1-27-17-10(3-2-4-12(17)19(21,22)23)16-11-7-9(20)5-6-13(11)24-18(29)14(28-16)8-15(25)26/h2-7,14,16H,8H2,1H3,(H,24,29)(H,25,26)
• InChIKey: DPWHGXXGGMRCJE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.85
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?

The IUPAC name of 2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (CID 87622342) is 2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.

What is the SMILES notation for 2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?

The canonical SMILES for 2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is COc1c(C2OC(CC(=O)O)C(=S)Nc3ccc(Cl)cc32)cccc1C(F)(F)F.

What is the InChIKey of 2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?

The InChIKey is DPWHGXXGGMRCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO4S/c1-27-17-10(3-2-4-12(17)19(21,22)23)16-11-7-9(20)5-6-13(11)24-18(29)14(28-16)8-15(25)26/h2-7,14,16H,8H2,1H3,(H,24,29)(H,25,26).

What are the key properties of 2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?

2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 445.85 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 87622342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).