5-(5-bromo-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-5-oxopentanoic acid

C14H16BrNO3S — CID 84646978

IUPAC5-(5-bromo-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-5-oxopentanoic acid
SMILESCC1CSc2cccc(Br)c2N1C(=O)CCCC(=O)O
InChIInChI=1S/C14H16BrNO3S/c1-9-8-20-11-5-2-4-10(15)14(11)16(9)12(17)6-3-7-13(18)19/h2,4-5,9H,3,6-8H2,1H3,(H,18,19)
InChIKeyKKOJZJIDHNJFJR-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.53
Rot. Bonds4

About 5-(5-bromo-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-5-oxopentanoic acid

5-(5-bromo-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-5-oxopentanoic acid (PubChem CID 84646978) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 5-(5-bromo-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-bromo-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-5-oxopentanoic acid
PubChem CID84646978
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Name5-(5-bromo-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-5-oxopentanoic acid
SMILESCC1CSc2cccc(Br)c2N1C(=O)CCCC(=O)O
InChIInChI=1S/C14H16BrNO3S/c1-9-8-20-11-5-2-4-10(15)14(11)16(9)12(17)6-3-7-13(18)19/h2,4-5,9H,3,6-8H2,1H3,(H,18,19)
InChIKeyKKOJZJIDHNJFJR-UHFFFAOYSA-N
XLogP3.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(5-bromo-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-5-oxopentanoic acid (CID 84646978) is 5-(5-bromo-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-bromo-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(5-bromo-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-5-oxopentanoic acid is CC1CSc2cccc(Br)c2N1C(=O)CCCC(=O)O.
What is the InChIKey of 5-(5-bromo-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-5-oxopentanoic acid?
The InChIKey is KKOJZJIDHNJFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c1-9-8-20-11-5-2-4-10(15)14(11)16(9)12(17)6-3-7-13(18)19/h2,4-5,9H,3,6-8H2,1H3,(H,18,19).
What are the key properties of 5-(5-bromo-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-5-oxopentanoic acid?
5-(5-bromo-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-5-oxopentanoic acid has a molecular weight of 358.26 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-5-oxopentanoic acid is sourced from PubChem (CID 84646978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).