2-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid

C14H19NO2S — CID 82363869

IUPAC2-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid
SMILESCC(C)CN1c2ccccc2SCC1CC(=O)O
InChIInChI=1S/C14H19NO2S/c1-10(2)8-15-11(7-14(16)17)9-18-13-6-4-3-5-12(13)15/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)
InChIKeyHCYHTIJFNSWXIW-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.10
Rot. Bonds4

About 2-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid

2-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid (PubChem CID 82363869) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid
PubChem CID82363869
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid
SMILESCC(C)CN1c2ccccc2SCC1CC(=O)O
InChIInChI=1S/C14H19NO2S/c1-10(2)8-15-11(7-14(16)17)9-18-13-6-4-3-5-12(13)15/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)
InChIKeyHCYHTIJFNSWXIW-UHFFFAOYSA-N
XLogP3.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid (CID 82363869) is 2-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid is CC(C)CN1c2ccccc2SCC1CC(=O)O.
What is the InChIKey of 2-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid?
The InChIKey is HCYHTIJFNSWXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-10(2)8-15-11(7-14(16)17)9-18-13-6-4-3-5-12(13)15/h3-6,10-11H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid?
2-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid has a molecular weight of 265.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid is sourced from PubChem (CID 82363869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).