[3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate

C14H9FN3O5PS — CID 166829968

IUPAC[3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate
SMILESN#Cc1csc(C(=O)c2cn(COP(=O)(O)O)c3c(F)cccc23)n1
InChIInChI=1S/C14H9FN3O5PS/c15-11-3-1-2-9-10(13(19)14-17-8(4-16)6-25-14)5-18(12(9)11)7-23-24(20,21)22/h1-3,5-6H,7H2,(H2,20,21,22)
InChIKeySTRJMLSITQWVGN-UHFFFAOYSA-N
MW381.28 g/mol
LogP2.41
Rot. Bonds5

About [3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate

[3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate (PubChem CID 166829968) has the molecular formula C14H9FN3O5PS and a molecular weight of 381.28 g/mol. Its IUPAC name is [3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate
PubChem CID166829968
Molecular FormulaC14H9FN3O5PS
Molecular Weight381.28 g/mol
Exact Mass381.00
IUPAC Name[3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate
SMILESN#Cc1csc(C(=O)c2cn(COP(=O)(O)O)c3c(F)cccc23)n1
InChIInChI=1S/C14H9FN3O5PS/c15-11-3-1-2-9-10(13(19)14-17-8(4-16)6-25-14)5-18(12(9)11)7-23-24(20,21)22/h1-3,5-6H,7H2,(H2,20,21,22)
InChIKeySTRJMLSITQWVGN-UHFFFAOYSA-N
XLogP2.41
TPSA125.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
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 [3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate (CID 166829968) is [3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate is N#Cc1csc(C(=O)c2cn(COP(=O)(O)O)c3c(F)cccc23)n1.
What is the InChIKey of [3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate?
The InChIKey is STRJMLSITQWVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN3O5PS/c15-11-3-1-2-9-10(13(19)14-17-8(4-16)6-25-14)5-18(12(9)11)7-23-24(20,21)22/h1-3,5-6H,7H2,(H2,20,21,22).
What are the key properties of [3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate?
[3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate has a molecular weight of 381.28 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 166829968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).