(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl)phosphonic acid

C11H11N2O3PS — CID 45487820

IUPAC(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl)phosphonic acid
SMILESNc1nc2c(s1)CCc1ccc(P(=O)(O)O)cc1-2
InChIInChI=1S/C11H11N2O3PS/c12-11-13-10-8-5-7(17(14,15)16)3-1-6(8)2-4-9(10)18-11/h1,3,5H,2,4H2,(H2,12,13)(H2,14,15,16)
InChIKeyBDWFRPBDHXHMRF-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.29
Rot. Bonds1

About (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl)phosphonic acid

(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl)phosphonic acid (PubChem CID 45487820) has the molecular formula C11H11N2O3PS and a molecular weight of 282.26 g/mol. Its IUPAC name is (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl)phosphonic acid.

Molecular Properties

Compound Name(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl)phosphonic acid
PubChem CID45487820
Molecular FormulaC11H11N2O3PS
Molecular Weight282.26 g/mol
Exact Mass282.02
IUPAC Name(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl)phosphonic acid
SMILESNc1nc2c(s1)CCc1ccc(P(=O)(O)O)cc1-2
InChIInChI=1S/C11H11N2O3PS/c12-11-13-10-8-5-7(17(14,15)16)3-1-6(8)2-4-9(10)18-11/h1,3,5H,2,4H2,(H2,12,13)(H2,14,15,16)
InChIKeyBDWFRPBDHXHMRF-UHFFFAOYSA-N
XLogP1.29
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl)phosphonic acid?
The IUPAC name of (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl)phosphonic acid (CID 45487820) is (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl)phosphonic acid.
What is the SMILES notation for (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl)phosphonic acid?
The canonical SMILES for (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl)phosphonic acid is Nc1nc2c(s1)CCc1ccc(P(=O)(O)O)cc1-2.
What is the InChIKey of (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl)phosphonic acid?
The InChIKey is BDWFRPBDHXHMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2O3PS/c12-11-13-10-8-5-7(17(14,15)16)3-1-6(8)2-4-9(10)18-11/h1,3,5H,2,4H2,(H2,12,13)(H2,14,15,16).
What are the key properties of (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl)phosphonic acid?
(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl)phosphonic acid has a molecular weight of 282.26 g/mol, XLogP of 1.29, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl)phosphonic acid is sourced from PubChem (CID 45487820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).