[[5,6-bis(3-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinic acid

C21H25FN5O7PS2 — CID 118049497

IUPAC[[5,6-bis(3-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinic acid
SMILESN#Cc1ccc(OP(=O)(O)CNS(=O)(=O)c2nc3cc(OCCCN)c(OCCCN)cc3s2)cc1F
InChIInChI=1S/C21H25FN5O7PS2/c22-16-9-15(4-3-14(16)12-25)34-35(28,29)13-26-37(30,31)21-27-17-10-18(32-7-1-5-23)19(11-20(17)36-21)33-8-2-6-24/h3-4,9-11,26H,1-2,5-8,13,23-24H2,(H,28,29)
InChIKeyIFWCKQNIVRXKNJ-UHFFFAOYSA-N
MW573.57 g/mol
LogP2.26
Rot. Bonds14

About [[5,6-bis(3-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinic acid

[[5,6-bis(3-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinic acid (PubChem CID 118049497) has the molecular formula C21H25FN5O7PS2 and a molecular weight of 573.57 g/mol. Its IUPAC name is [[5,6-bis(3-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinic acid.

Molecular Properties

Compound Name[[5,6-bis(3-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinic acid
PubChem CID118049497
Molecular FormulaC21H25FN5O7PS2
Molecular Weight573.57 g/mol
Exact Mass573.09
IUPAC Name[[5,6-bis(3-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinic acid
SMILESN#Cc1ccc(OP(=O)(O)CNS(=O)(=O)c2nc3cc(OCCCN)c(OCCCN)cc3s2)cc1F
InChIInChI=1S/C21H25FN5O7PS2/c22-16-9-15(4-3-14(16)12-25)34-35(28,29)13-26-37(30,31)21-27-17-10-18(32-7-1-5-23)19(11-20(17)36-21)33-8-2-6-24/h3-4,9-11,26H,1-2,5-8,13,23-24H2,(H,28,29)
InChIKeyIFWCKQNIVRXKNJ-UHFFFAOYSA-N
XLogP2.26
TPSA199.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[5,6-bis(3-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinic acid?
The IUPAC name of [[5,6-bis(3-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinic acid (CID 118049497) is [[5,6-bis(3-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinic acid.
What is the SMILES notation for [[5,6-bis(3-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinic acid?
The canonical SMILES for [[5,6-bis(3-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinic acid is N#Cc1ccc(OP(=O)(O)CNS(=O)(=O)c2nc3cc(OCCCN)c(OCCCN)cc3s2)cc1F.
What is the InChIKey of [[5,6-bis(3-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinic acid?
The InChIKey is IFWCKQNIVRXKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN5O7PS2/c22-16-9-15(4-3-14(16)12-25)34-35(28,29)13-26-37(30,31)21-27-17-10-18(32-7-1-5-23)19(11-20(17)36-21)33-8-2-6-24/h3-4,9-11,26H,1-2,5-8,13,23-24H2,(H,28,29).
What are the key properties of [[5,6-bis(3-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinic acid?
[[5,6-bis(3-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinic acid has a molecular weight of 573.57 g/mol, XLogP of 2.26, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[5,6-bis(3-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinic acid is sourced from PubChem (CID 118049497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).