2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid

C18H13BrN2O3S2 — CID 10253147

IUPAC2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESO=C(O)CC1Sc2ccccc2N(Cc2nc3cc(Br)ccc3s2)C1=O
InChIInChI=1S/C18H13BrN2O3S2/c19-10-5-6-13-11(7-10)20-16(26-13)9-21-12-3-1-2-4-14(12)25-15(18(21)24)8-17(22)23/h1-7,15H,8-9H2,(H,22,23)
InChIKeyADFOAVSKMXPSQD-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.54
Rot. Bonds4

About 2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid

2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 10253147) has the molecular formula C18H13BrN2O3S2 and a molecular weight of 449.35 g/mol. Its IUPAC name is 2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
PubChem CID10253147
Molecular FormulaC18H13BrN2O3S2
Molecular Weight449.35 g/mol
Exact Mass447.96
IUPAC Name2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESO=C(O)CC1Sc2ccccc2N(Cc2nc3cc(Br)ccc3s2)C1=O
InChIInChI=1S/C18H13BrN2O3S2/c19-10-5-6-13-11(7-10)20-16(26-13)9-21-12-3-1-2-4-14(12)25-15(18(21)24)8-17(22)23/h1-7,15H,8-9H2,(H,22,23)
InChIKeyADFOAVSKMXPSQD-UHFFFAOYSA-N
XLogP4.54
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (CID 10253147) is 2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is O=C(O)CC1Sc2ccccc2N(Cc2nc3cc(Br)ccc3s2)C1=O.
What is the InChIKey of 2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is ADFOAVSKMXPSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3S2/c19-10-5-6-13-11(7-10)20-16(26-13)9-21-12-3-1-2-4-14(12)25-15(18(21)24)8-17(22)23/h1-7,15H,8-9H2,(H,22,23).
What are the key properties of 2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 449.35 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 10253147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).