4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid

C19H15NO9S — CID 70459027

IUPAC4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid
SMILESO=C(O)OCC(OC(=O)O)C(Sc1nc2ccccc2o1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H15NO9S/c21-16(22)11-7-5-10(6-8-11)15(14(29-19(25)26)9-27-18(23)24)30-17-20-12-3-1-2-4-13(12)28-17/h1-8,14-15H,9H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyVGNJQOCNCXASCS-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.12
Rot. Bonds8

About 4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid

4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid (PubChem CID 70459027) has the molecular formula C19H15NO9S and a molecular weight of 433.39 g/mol. Its IUPAC name is 4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid
PubChem CID70459027
Molecular FormulaC19H15NO9S
Molecular Weight433.39 g/mol
Exact Mass433.05
IUPAC Name4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid
SMILESO=C(O)OCC(OC(=O)O)C(Sc1nc2ccccc2o1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H15NO9S/c21-16(22)11-7-5-10(6-8-11)15(14(29-19(25)26)9-27-18(23)24)30-17-20-12-3-1-2-4-13(12)28-17/h1-8,14-15H,9H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyVGNJQOCNCXASCS-UHFFFAOYSA-N
XLogP4.12
TPSA156.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid with MolForge

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Related Compounds

[1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate
CID 70459442
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169
ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate
CID 2887367
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 602357
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid
CID 3108359
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 80996507
2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide
CID 64709546
2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)propan-1-ol
CID 64805983
5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid
CID 62268145
6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 61304753
2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethanamine
CID 55241119

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid?
The IUPAC name of 4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid (CID 70459027) is 4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid.
What is the SMILES notation for 4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid?
The canonical SMILES for 4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid is O=C(O)OCC(OC(=O)O)C(Sc1nc2ccccc2o1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid?
The InChIKey is VGNJQOCNCXASCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO9S/c21-16(22)11-7-5-10(6-8-11)15(14(29-19(25)26)9-27-18(23)24)30-17-20-12-3-1-2-4-13(12)28-17/h1-8,14-15H,9H2,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid?
4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid has a molecular weight of 433.39 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,3-dicarboxyoxypropyl]benzoic acid is sourced from PubChem (CID 70459027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).