2-[8-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid

C18H10Cl3FN2O4S — CID 19044598

About 2-[8-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid

2-[8-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 19044598) has the molecular formula C18H10Cl3FN2O4S and a molecular weight of 475.71 g/mol. Its IUPAC name is 2-[8-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[8-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
• PubChem CID: 19044598
• Molecular Formula: C18H10Cl3FN2O4S
• Molecular Weight: 475.71 g/mol
• Exact Mass: 473.94
• IUPAC Name: 2-[8-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
• SMILES: O=C(O)CC1Oc2c(F)cccc2N(Cc2nc3c(Cl)cc(Cl)c(Cl)c3s2)C1=O
• InChI: InChI=1S/C18H10Cl3FN2O4S/c19-7-4-8(20)15-17(14(7)21)29-12(23-15)6-24-10-3-1-2-9(22)16(10)28-11(18(24)27)5-13(25)26/h1-4,11H,5-6H2,(H,25,26)
• InChIKey: BRPIZVBYYNLFRK-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.71
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid?

The IUPAC name of 2-[8-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid (CID 19044598) is 2-[8-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid.

What is the SMILES notation for 2-[8-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid?

The canonical SMILES for 2-[8-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid is O=C(O)CC1Oc2c(F)cccc2N(Cc2nc3c(Cl)cc(Cl)c(Cl)c3s2)C1=O.

What is the InChIKey of 2-[8-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid?

The InChIKey is BRPIZVBYYNLFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl3FN2O4S/c19-7-4-8(20)15-17(14(7)21)29-12(23-15)6-24-10-3-1-2-9(22)16(10)28-11(18(24)27)5-13(25)26/h1-4,11H,5-6H2,(H,25,26).

What are the key properties of 2-[8-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid?

2-[8-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 475.71 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 19044598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).