[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid

C14H23N4O7PS2 — CID 68659197

IUPAC[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid
SMILESCC(N)COc1cc2nc(S(=O)(=O)NCP(=O)(O)O)sc2cc1OCC(C)N
InChIInChI=1S/C14H23N4O7PS2/c1-8(15)5-24-11-3-10-13(4-12(11)25-6-9(2)16)27-14(18-10)28(22,23)17-7-26(19,20)21/h3-4,8-9,17H,5-7,15-16H2,1-2H3,(H2,19,20,21)
InChIKeyBYOACCOJQUSWJA-UHFFFAOYSA-N
MW454.47 g/mol
LogP0.16
Rot. Bonds10

About [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid

[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid (PubChem CID 68659197) has the molecular formula C14H23N4O7PS2 and a molecular weight of 454.47 g/mol. Its IUPAC name is [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid.

Molecular Properties

Compound Name[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid
PubChem CID68659197
Molecular FormulaC14H23N4O7PS2
Molecular Weight454.47 g/mol
Exact Mass454.07
IUPAC Name[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid
SMILESCC(N)COc1cc2nc(S(=O)(=O)NCP(=O)(O)O)sc2cc1OCC(C)N
InChIInChI=1S/C14H23N4O7PS2/c1-8(15)5-24-11-3-10-13(4-12(11)25-6-9(2)16)27-14(18-10)28(22,23)17-7-26(19,20)21/h3-4,8-9,17H,5-7,15-16H2,1-2H3,(H2,19,20,21)
InChIKeyBYOACCOJQUSWJA-UHFFFAOYSA-N
XLogP0.16
TPSA187.09 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid?
The IUPAC name of [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid (CID 68659197) is [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid.
What is the SMILES notation for [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid?
The canonical SMILES for [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid is CC(N)COc1cc2nc(S(=O)(=O)NCP(=O)(O)O)sc2cc1OCC(C)N.
What is the InChIKey of [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid?
The InChIKey is BYOACCOJQUSWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N4O7PS2/c1-8(15)5-24-11-3-10-13(4-12(11)25-6-9(2)16)27-14(18-10)28(22,23)17-7-26(19,20)21/h3-4,8-9,17H,5-7,15-16H2,1-2H3,(H2,19,20,21).
What are the key properties of [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid?
[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid has a molecular weight of 454.47 g/mol, XLogP of 0.16, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid is sourced from PubChem (CID 68659197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).