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

C11H11N2O4PS — CID 44610740

IUPAC(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl) dihydrogen phosphate
SMILESNc1nc2c(s1)CCc1ccc(OP(=O)(O)O)cc1-2
InChIInChI=1S/C11H11N2O4PS/c12-11-13-10-8-5-7(17-18(14,15)16)3-1-6(8)2-4-9(10)19-11/h1,3,5H,2,4H2,(H2,12,13)(H2,14,15,16)
InChIKeySJPRRARYUZBNAD-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.96
Rot. Bonds2

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

(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl) dihydrogen phosphate (PubChem CID 44610740) has the molecular formula C11H11N2O4PS and a molecular weight of 298.26 g/mol. Its IUPAC name is (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl) dihydrogen phosphate
PubChem CID44610740
Molecular FormulaC11H11N2O4PS
Molecular Weight298.26 g/mol
Exact Mass298.02
IUPAC Name(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl) dihydrogen phosphate
SMILESNc1nc2c(s1)CCc1ccc(OP(=O)(O)O)cc1-2
InChIInChI=1S/C11H11N2O4PS/c12-11-13-10-8-5-7(17-18(14,15)16)3-1-6(8)2-4-9(10)19-11/h1,3,5H,2,4H2,(H2,12,13)(H2,14,15,16)
InChIKeySJPRRARYUZBNAD-UHFFFAOYSA-N
XLogP1.96
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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) dihydrogen phosphate?
The IUPAC name of (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl) dihydrogen phosphate (CID 44610740) is (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl) dihydrogen phosphate.
What is the SMILES notation for (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl) dihydrogen phosphate?
The canonical SMILES for (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl) dihydrogen phosphate is Nc1nc2c(s1)CCc1ccc(OP(=O)(O)O)cc1-2.
What is the InChIKey of (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl) dihydrogen phosphate?
The InChIKey is SJPRRARYUZBNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2O4PS/c12-11-13-10-8-5-7(17-18(14,15)16)3-1-6(8)2-4-9(10)19-11/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) dihydrogen phosphate?
(2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl) dihydrogen phosphate has a molecular weight of 298.26 g/mol, XLogP of 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5-dihydrobenzo[e][1,3]benzothiazol-8-yl) dihydrogen phosphate is sourced from PubChem (CID 44610740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).