[(2R,3R,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C12H12ClFNO7PS — CID 57453657

IUPAC[(2R,3R,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](c2nc3c(F)cc(Cl)cc3s2)[C@H](O)[C@H]1O
InChIInChI=1S/C12H12ClFNO7PS/c13-4-1-5(14)8-7(2-4)24-12(15-8)11-10(17)9(16)6(22-11)3-21-23(18,19)20/h1-2,6,9-11,16-17H,3H2,(H2,18,19,20)/t6-,9+,10-,11-/m1/s1
InChIKeyLXOYBQFVYJZJKG-PZNDFVKQSA-N
MW399.72 g/mol
LogP1.36
Rot. Bonds4

About [(2R,3R,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 57453657) has the molecular formula C12H12ClFNO7PS and a molecular weight of 399.72 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID57453657
Molecular FormulaC12H12ClFNO7PS
Molecular Weight399.72 g/mol
Exact Mass398.97
IUPAC Name[(2R,3R,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](c2nc3c(F)cc(Cl)cc3s2)[C@H](O)[C@H]1O
InChIInChI=1S/C12H12ClFNO7PS/c13-4-1-5(14)8-7(2-4)24-12(15-8)11-10(17)9(16)6(22-11)3-21-23(18,19)20/h1-2,6,9-11,16-17H,3H2,(H2,18,19,20)/t6-,9+,10-,11-/m1/s1
InChIKeyLXOYBQFVYJZJKG-PZNDFVKQSA-N
XLogP1.36
TPSA129.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.72
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 57453657) is [(2R,3R,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1O[C@@H](c2nc3c(F)cc(Cl)cc3s2)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is LXOYBQFVYJZJKG-PZNDFVKQSA-N. The full InChI is InChI=1S/C12H12ClFNO7PS/c13-4-1-5(14)8-7(2-4)24-12(15-8)11-10(17)9(16)6(22-11)3-21-23(18,19)20/h1-2,6,9-11,16-17H,3H2,(H2,18,19,20)/t6-,9+,10-,11-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 399.72 g/mol, XLogP of 1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 57453657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).