2-[(1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazol-1-yl)sulfanyl]acetic acid

C13H14N2O3S — CID 12515573

IUPAC2-[(1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazol-1-yl)sulfanyl]acetic acid
SMILESCC1(SCC(=O)O)OCCn2c1nc1ccccc12
InChIInChI=1S/C13H14N2O3S/c1-13(19-8-11(16)17)12-14-9-4-2-3-5-10(9)15(12)6-7-18-13/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyNBHOBHGYLDJPBC-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.06
Rot. Bonds3

About 2-[(1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazol-1-yl)sulfanyl]acetic acid

2-[(1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazol-1-yl)sulfanyl]acetic acid (PubChem CID 12515573) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[(1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazol-1-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazol-1-yl)sulfanyl]acetic acid
PubChem CID12515573
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[(1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazol-1-yl)sulfanyl]acetic acid
SMILESCC1(SCC(=O)O)OCCn2c1nc1ccccc12
InChIInChI=1S/C13H14N2O3S/c1-13(19-8-11(16)17)12-14-9-4-2-3-5-10(9)15(12)6-7-18-13/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyNBHOBHGYLDJPBC-UHFFFAOYSA-N
XLogP2.06
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazol-1-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazol-1-yl)sulfanyl]acetic acid (CID 12515573) is 2-[(1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazol-1-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazol-1-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazol-1-yl)sulfanyl]acetic acid is CC1(SCC(=O)O)OCCn2c1nc1ccccc12.
What is the InChIKey of 2-[(1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazol-1-yl)sulfanyl]acetic acid?
The InChIKey is NBHOBHGYLDJPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-13(19-8-11(16)17)12-14-9-4-2-3-5-10(9)15(12)6-7-18-13/h2-5H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[(1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazol-1-yl)sulfanyl]acetic acid?
2-[(1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazol-1-yl)sulfanyl]acetic acid has a molecular weight of 278.33 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazol-1-yl)sulfanyl]acetic acid is sourced from PubChem (CID 12515573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).