2-[(7-ethoxy-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid

C13H13NO6S — CID 18967182

IUPAC2-[(7-ethoxy-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid
SMILESCCOc1cccc2nc(SC(CC(=O)O)C(=O)O)oc12
InChIInChI=1S/C13H13NO6S/c1-2-19-8-5-3-4-7-11(8)20-13(14-7)21-9(12(17)18)6-10(15)16/h3-5,9H,2,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyTYBMTHQVVXMYAK-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.25
Rot. Bonds7

About 2-[(7-ethoxy-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid

2-[(7-ethoxy-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid (PubChem CID 18967182) has the molecular formula C13H13NO6S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-[(7-ethoxy-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[(7-ethoxy-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid
PubChem CID18967182
Molecular FormulaC13H13NO6S
Molecular Weight311.32 g/mol
Exact Mass311.05
IUPAC Name2-[(7-ethoxy-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid
SMILESCCOc1cccc2nc(SC(CC(=O)O)C(=O)O)oc12
InChIInChI=1S/C13H13NO6S/c1-2-19-8-5-3-4-7-11(8)20-13(14-7)21-9(12(17)18)6-10(15)16/h3-5,9H,2,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyTYBMTHQVVXMYAK-UHFFFAOYSA-N
XLogP2.25
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7-ethoxy-1,3-benzoxazol-2-yl)methanamine
CID 130980249
2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc
CID 70410928
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 16539544
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 7464564
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 19772384
2-(2-ethoxyphenyl)butanedioic acid
CID 112508431
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
1-(7-ethoxy-3-methyl-1-benzofuran-2-yl)ethanone
CID 43155106
N-[(1R)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 39968255
2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide
CID 2891403
1-[7-(difluoromethoxy)-1,3-benzoxazol-2-yl]ethanone
CID 118992474
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680

Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethoxy-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid?
The IUPAC name of 2-[(7-ethoxy-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid (CID 18967182) is 2-[(7-ethoxy-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid.
What is the SMILES notation for 2-[(7-ethoxy-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid?
The canonical SMILES for 2-[(7-ethoxy-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid is CCOc1cccc2nc(SC(CC(=O)O)C(=O)O)oc12.
What is the InChIKey of 2-[(7-ethoxy-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid?
The InChIKey is TYBMTHQVVXMYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6S/c1-2-19-8-5-3-4-7-11(8)20-13(14-7)21-9(12(17)18)6-10(15)16/h3-5,9H,2,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(7-ethoxy-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid?
2-[(7-ethoxy-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid has a molecular weight of 311.32 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethoxy-1,3-benzoxazol-2-yl)sulfanyl]butanedioic acid is sourced from PubChem (CID 18967182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).