5-[4-(1-aminoethylideneamino)oxolan-3-yl]sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

C16H19BN2O5S — CID 176816427

IUPAC5-[4-(1-aminoethylideneamino)oxolan-3-yl]sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILESC/C(N)=N\C1COCC1Sc1ccc2c(c1C(=O)O)OB(O)C1CC21
InChIInChI=1S/C16H19BN2O5S/c1-7(18)19-11-5-23-6-13(11)25-12-3-2-8-9-4-10(9)17(22)24-15(8)14(12)16(20)21/h2-3,9-11,13,22H,4-6H2,1H3,(H2,18,19)(H,20,21)
InChIKeyPAKYHSSUWMWVDX-UHFFFAOYSA-N
MW362.22 g/mol
LogP1.35
Rot. Bonds4

About 5-[4-(1-aminoethylideneamino)oxolan-3-yl]sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

5-[4-(1-aminoethylideneamino)oxolan-3-yl]sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 176816427) has the molecular formula C16H19BN2O5S and a molecular weight of 362.22 g/mol. Its IUPAC name is 5-[4-(1-aminoethylideneamino)oxolan-3-yl]sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1-aminoethylideneamino)oxolan-3-yl]sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
PubChem CID176816427
Molecular FormulaC16H19BN2O5S
Molecular Weight362.22 g/mol
Exact Mass362.11
IUPAC Name5-[4-(1-aminoethylideneamino)oxolan-3-yl]sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILESC/C(N)=N\C1COCC1Sc1ccc2c(c1C(=O)O)OB(O)C1CC21
InChIInChI=1S/C16H19BN2O5S/c1-7(18)19-11-5-23-6-13(11)25-12-3-2-8-9-4-10(9)17(22)24-15(8)14(12)16(20)21/h2-3,9-11,13,22H,4-6H2,1H3,(H2,18,19)(H,20,21)
InChIKeyPAKYHSSUWMWVDX-UHFFFAOYSA-N
XLogP1.35
TPSA114.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-aminoethylideneamino)oxolan-3-yl]sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The IUPAC name of 5-[4-(1-aminoethylideneamino)oxolan-3-yl]sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 176816427) is 5-[4-(1-aminoethylideneamino)oxolan-3-yl]sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.
What is the SMILES notation for 5-[4-(1-aminoethylideneamino)oxolan-3-yl]sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The canonical SMILES for 5-[4-(1-aminoethylideneamino)oxolan-3-yl]sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is C/C(N)=N\C1COCC1Sc1ccc2c(c1C(=O)O)OB(O)C1CC21.
What is the InChIKey of 5-[4-(1-aminoethylideneamino)oxolan-3-yl]sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The InChIKey is PAKYHSSUWMWVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN2O5S/c1-7(18)19-11-5-23-6-13(11)25-12-3-2-8-9-4-10(9)17(22)24-15(8)14(12)16(20)21/h2-3,9-11,13,22H,4-6H2,1H3,(H2,18,19)(H,20,21).
What are the key properties of 5-[4-(1-aminoethylideneamino)oxolan-3-yl]sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
5-[4-(1-aminoethylideneamino)oxolan-3-yl]sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 362.22 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-aminoethylideneamino)oxolan-3-yl]sulfanyl-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 176816427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).