5-[2-(diaminomethylideneamino)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

C13H16BN3O4S — CID 174138448

IUPAC5-[2-(diaminomethylideneamino)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILESNC(N)=NCCSc1ccc2c(c1C(=O)O)OB(O)C1CC21
InChIInChI=1S/C13H16BN3O4S/c15-13(16)17-3-4-22-9-2-1-6-7-5-8(7)14(20)21-11(6)10(9)12(18)19/h1-2,7-8,20H,3-5H2,(H,18,19)(H4,15,16,17)
InChIKeyGZNFTPXSBRRLDM-UHFFFAOYSA-N
MW321.17 g/mol
LogP0.48
Rot. Bonds5

About 5-[2-(diaminomethylideneamino)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

5-[2-(diaminomethylideneamino)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 174138448) has the molecular formula C13H16BN3O4S and a molecular weight of 321.17 g/mol. Its IUPAC name is 5-[2-(diaminomethylideneamino)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(diaminomethylideneamino)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
PubChem CID174138448
Molecular FormulaC13H16BN3O4S
Molecular Weight321.17 g/mol
Exact Mass321.10
IUPAC Name5-[2-(diaminomethylideneamino)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILESNC(N)=NCCSc1ccc2c(c1C(=O)O)OB(O)C1CC21
InChIInChI=1S/C13H16BN3O4S/c15-13(16)17-3-4-22-9-2-1-6-7-5-8(7)14(20)21-11(6)10(9)12(18)19/h1-2,7-8,20H,3-5H2,(H,18,19)(H4,15,16,17)
InChIKeyGZNFTPXSBRRLDM-UHFFFAOYSA-N
XLogP0.48
TPSA131.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(diaminomethylideneamino)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The IUPAC name of 5-[2-(diaminomethylideneamino)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 174138448) is 5-[2-(diaminomethylideneamino)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.
What is the SMILES notation for 5-[2-(diaminomethylideneamino)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The canonical SMILES for 5-[2-(diaminomethylideneamino)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is NC(N)=NCCSc1ccc2c(c1C(=O)O)OB(O)C1CC21.
What is the InChIKey of 5-[2-(diaminomethylideneamino)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The InChIKey is GZNFTPXSBRRLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BN3O4S/c15-13(16)17-3-4-22-9-2-1-6-7-5-8(7)14(20)21-11(6)10(9)12(18)19/h1-2,7-8,20H,3-5H2,(H,18,19)(H4,15,16,17).
What are the key properties of 5-[2-(diaminomethylideneamino)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
5-[2-(diaminomethylideneamino)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 321.17 g/mol, XLogP of 0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(diaminomethylideneamino)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 174138448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).