[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate

C16H13N4O6PS — CID 166829971

IUPAC[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
SMILESCc1noc(-c2csc(C(=O)c3cn(COP(=O)(O)O)c4ccccc34)n2)n1
InChIInChI=1S/C16H13N4O6PS/c1-9-17-15(26-19-9)12-7-28-16(18-12)14(21)11-6-20(8-25-27(22,23)24)13-5-3-2-4-10(11)13/h2-7H,8H2,1H3,(H2,22,23,24)
InChIKeyKFBHHIHZFLNQDE-UHFFFAOYSA-N
MW420.34 g/mol
LogP2.75
Rot. Bonds6

About [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate

[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate (PubChem CID 166829971) has the molecular formula C16H13N4O6PS and a molecular weight of 420.34 g/mol. Its IUPAC name is [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
PubChem CID166829971
Molecular FormulaC16H13N4O6PS
Molecular Weight420.34 g/mol
Exact Mass420.03
IUPAC Name[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
SMILESCc1noc(-c2csc(C(=O)c3cn(COP(=O)(O)O)c4ccccc34)n2)n1
InChIInChI=1S/C16H13N4O6PS/c1-9-17-15(26-19-9)12-7-28-16(18-12)14(21)11-6-20(8-25-27(22,23)24)13-5-3-2-4-10(11)13/h2-7H,8H2,1H3,(H2,22,23,24)
InChIKeyKFBHHIHZFLNQDE-UHFFFAOYSA-N
XLogP2.75
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829906
[3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829919
[3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829925
1H-indol-3-yl-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]methanone
CID 148782007
[5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate
CID 166829917
[3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate
CID 166829968
4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one
CID 158402235
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-phenylethyl)-1,3-thiazole-2-carboxamide
CID 53167416
methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 142391643
N-[(4-ethylphenyl)methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carboxamide
CID 53167430
3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-oxadiazol-2-yl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid
CID 155269976
disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate
CID 162256803

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate (CID 166829971) is [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate is Cc1noc(-c2csc(C(=O)c3cn(COP(=O)(O)O)c4ccccc34)n2)n1.
What is the InChIKey of [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate?
The InChIKey is KFBHHIHZFLNQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N4O6PS/c1-9-17-15(26-19-9)12-7-28-16(18-12)14(21)11-6-20(8-25-27(22,23)24)13-5-3-2-4-10(11)13/h2-7H,8H2,1H3,(H2,22,23,24).
What are the key properties of [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate?
[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate has a molecular weight of 420.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 166829971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).