2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid

C18H11BrF2N2O3S2 — CID 54224255

IUPAC2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESO=C(O)CC1Sc2ccc(Br)cc2N(Cc2nc3c(F)ccc(F)c3s2)C1=O
InChIInChI=1S/C18H11BrF2N2O3S2/c19-8-1-4-12-11(5-8)23(18(26)13(27-12)6-15(24)25)7-14-22-16-9(20)2-3-10(21)17(16)28-14/h1-5,13H,6-7H2,(H,24,25)
InChIKeyQETFCWDFLZAXCK-UHFFFAOYSA-N
MW485.33 g/mol
LogP4.82
Rot. Bonds4

About 2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid

2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 54224255) has the molecular formula C18H11BrF2N2O3S2 and a molecular weight of 485.33 g/mol. Its IUPAC name is 2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
PubChem CID54224255
Molecular FormulaC18H11BrF2N2O3S2
Molecular Weight485.33 g/mol
Exact Mass483.94
IUPAC Name2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESO=C(O)CC1Sc2ccc(Br)cc2N(Cc2nc3c(F)ccc(F)c3s2)C1=O
InChIInChI=1S/C18H11BrF2N2O3S2/c19-8-1-4-12-11(5-8)23(18(26)13(27-12)6-15(24)25)7-14-22-16-9(20)2-3-10(21)17(16)28-14/h1-5,13H,6-7H2,(H,24,25)
InChIKeyQETFCWDFLZAXCK-UHFFFAOYSA-N
XLogP4.82
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (CID 54224255) is 2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is O=C(O)CC1Sc2ccc(Br)cc2N(Cc2nc3c(F)ccc(F)c3s2)C1=O.
What is the InChIKey of 2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is QETFCWDFLZAXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF2N2O3S2/c19-8-1-4-12-11(5-8)23(18(26)13(27-12)6-15(24)25)7-14-22-16-9(20)2-3-10(21)17(16)28-14/h1-5,13H,6-7H2,(H,24,25).
What are the key properties of 2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 485.33 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 54224255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).