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

C16H14ClN2O6PS — CID 166829917

IUPAC[5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate
SMILESCCC(=O)c1csc(C(=O)c2cn(COP(=O)(O)O)c3ccc(Cl)cc23)n1
InChIInChI=1S/C16H14ClN2O6PS/c1-2-14(20)12-7-27-16(18-12)15(21)11-6-19(8-25-26(22,23)24)13-4-3-9(17)5-10(11)13/h3-7H,2,8H2,1H3,(H2,22,23,24)
InChIKeyXOTSBIQMBDRUOS-UHFFFAOYSA-N
MW428.79 g/mol
LogP3.64
Rot. Bonds7

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

[5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate (PubChem CID 166829917) has the molecular formula C16H14ClN2O6PS and a molecular weight of 428.79 g/mol. Its IUPAC name is [5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate
PubChem CID166829917
Molecular FormulaC16H14ClN2O6PS
Molecular Weight428.79 g/mol
Exact Mass428.00
IUPAC Name[5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate
SMILESCCC(=O)c1csc(C(=O)c2cn(COP(=O)(O)O)c3ccc(Cl)cc23)n1
InChIInChI=1S/C16H14ClN2O6PS/c1-2-14(20)12-7-27-16(18-12)15(21)11-6-19(8-25-26(22,23)24)13-4-3-9(17)5-10(11)13/h3-7H,2,8H2,1H3,(H2,22,23,24)
InChIKeyXOTSBIQMBDRUOS-UHFFFAOYSA-N
XLogP3.64
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.79
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829919
[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829971
[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-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829925
ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate
CID 168886969
5-chloro-3-[4-[(E)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid
CID 155269980
2-(1-tert-butyl-5-chloroindole-3-carbonyl)-N'-hydroxy-1,3-thiazole-4-carboximidamide
CID 175836981
[3-(4-cyano-1,3-thiazole-2-carbonyl)-7-fluoroindol-1-yl]methyl dihydrogen phosphate
CID 166829968
tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate
CID 155636535
disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate
CID 162256803
methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 142391643
methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 139497286

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate (CID 166829917) is [5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate is CCC(=O)c1csc(C(=O)c2cn(COP(=O)(O)O)c3ccc(Cl)cc23)n1.
What is the InChIKey of [5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate?
The InChIKey is XOTSBIQMBDRUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN2O6PS/c1-2-14(20)12-7-27-16(18-12)15(21)11-6-19(8-25-26(22,23)24)13-4-3-9(17)5-10(11)13/h3-7H,2,8H2,1H3,(H2,22,23,24).
What are the key properties of [5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate?
[5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate has a molecular weight of 428.79 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 166829917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).