2-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-5-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetic acid

C18H11Cl2FN2O4S — CID 19044446

About 2-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-5-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetic acid

2-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-5-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 19044446) has the molecular formula C18H11Cl2FN2O4S and a molecular weight of 441.27 g/mol. Its IUPAC name is 2-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-5-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-5-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetic acid
• PubChem CID: 19044446
• Molecular Formula: C18H11Cl2FN2O4S
• Molecular Weight: 441.27 g/mol
• Exact Mass: 439.98
• IUPAC Name: 2-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-5-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetic acid
• SMILES: O=C(O)CC1Oc2cccc(F)c2N(Cc2nc3cc(Cl)cc(Cl)c3s2)C1=O
• InChI: InChI=1S/C18H11Cl2FN2O4S/c19-8-4-9(20)17-11(5-8)22-14(28-17)7-23-16-10(21)2-1-3-12(16)27-13(18(23)26)6-15(24)25/h1-5,13H,6-7H2,(H,24,25)
• InChIKey: HGVGCQHUOADJSN-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.27
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-5-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetic acid?

The IUPAC name of 2-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-5-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetic acid (CID 19044446) is 2-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-5-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetic acid.

What is the SMILES notation for 2-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-5-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetic acid?

The canonical SMILES for 2-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-5-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetic acid is O=C(O)CC1Oc2cccc(F)c2N(Cc2nc3cc(Cl)cc(Cl)c3s2)C1=O.

What is the InChIKey of 2-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-5-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetic acid?

The InChIKey is HGVGCQHUOADJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2FN2O4S/c19-8-4-9(20)17-11(5-8)22-14(28-17)7-23-16-10(21)2-1-3-12(16)27-13(18(23)26)6-15(24)25/h1-5,13H,6-7H2,(H,24,25).

What are the key properties of 2-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-5-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetic acid?

2-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-5-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 441.27 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-5-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 19044446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).