[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl-[2-(3-formamidoanilino)-2-oxoacetyl]amino]methyl dihydrogen phosphate

C22H22FN4O7PS — CID 174325137

IUPAC[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl-[2-(3-formamidoanilino)-2-oxoacetyl]amino]methyl dihydrogen phosphate
SMILESCc1nc(-c2ccc(F)cc2)sc1CCN(COP(=O)(O)O)C(=O)C(=O)Nc1cccc(NC=O)c1
InChIInChI=1S/C22H22FN4O7PS/c1-14-19(36-21(25-14)15-5-7-16(23)8-6-15)9-10-27(13-34-35(31,32)33)22(30)20(29)26-18-4-2-3-17(11-18)24-12-28/h2-8,11-12H,9-10,13H2,1H3,(H,24,28)(H,26,29)(H2,31,32,33)
InChIKeyVTQHZLUYEJZOFH-UHFFFAOYSA-N
MW536.48 g/mol
LogP2.90
Rot. Bonds10

About [2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl-[2-(3-formamidoanilino)-2-oxoacetyl]amino]methyl dihydrogen phosphate

[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl-[2-(3-formamidoanilino)-2-oxoacetyl]amino]methyl dihydrogen phosphate (PubChem CID 174325137) has the molecular formula C22H22FN4O7PS and a molecular weight of 536.48 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl-[2-(3-formamidoanilino)-2-oxoacetyl]amino]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl-[2-(3-formamidoanilino)-2-oxoacetyl]amino]methyl dihydrogen phosphate
PubChem CID174325137
Molecular FormulaC22H22FN4O7PS
Molecular Weight536.48 g/mol
Exact Mass536.09
IUPAC Name[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl-[2-(3-formamidoanilino)-2-oxoacetyl]amino]methyl dihydrogen phosphate
SMILESCc1nc(-c2ccc(F)cc2)sc1CCN(COP(=O)(O)O)C(=O)C(=O)Nc1cccc(NC=O)c1
InChIInChI=1S/C22H22FN4O7PS/c1-14-19(36-21(25-14)15-5-7-16(23)8-6-15)9-10-27(13-34-35(31,32)33)22(30)20(29)26-18-4-2-3-17(11-18)24-12-28/h2-8,11-12H,9-10,13H2,1H3,(H,24,28)(H,26,29)(H2,31,32,33)
InChIKeyVTQHZLUYEJZOFH-UHFFFAOYSA-N
XLogP2.90
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.48
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl-[2-(3-formamidoanilino)-2-oxoacetyl]amino]methyl dihydrogen phosphate?
The IUPAC name of [2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl-[2-(3-formamidoanilino)-2-oxoacetyl]amino]methyl dihydrogen phosphate (CID 174325137) is [2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl-[2-(3-formamidoanilino)-2-oxoacetyl]amino]methyl dihydrogen phosphate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl-[2-(3-formamidoanilino)-2-oxoacetyl]amino]methyl dihydrogen phosphate?
The canonical SMILES for [2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl-[2-(3-formamidoanilino)-2-oxoacetyl]amino]methyl dihydrogen phosphate is Cc1nc(-c2ccc(F)cc2)sc1CCN(COP(=O)(O)O)C(=O)C(=O)Nc1cccc(NC=O)c1.
What is the InChIKey of [2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl-[2-(3-formamidoanilino)-2-oxoacetyl]amino]methyl dihydrogen phosphate?
The InChIKey is VTQHZLUYEJZOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN4O7PS/c1-14-19(36-21(25-14)15-5-7-16(23)8-6-15)9-10-27(13-34-35(31,32)33)22(30)20(29)26-18-4-2-3-17(11-18)24-12-28/h2-8,11-12H,9-10,13H2,1H3,(H,24,28)(H,26,29)(H2,31,32,33).
What are the key properties of [2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl-[2-(3-formamidoanilino)-2-oxoacetyl]amino]methyl dihydrogen phosphate?
[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl-[2-(3-formamidoanilino)-2-oxoacetyl]amino]methyl dihydrogen phosphate has a molecular weight of 536.48 g/mol, XLogP of 2.90, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl-[2-(3-formamidoanilino)-2-oxoacetyl]amino]methyl dihydrogen phosphate is sourced from PubChem (CID 174325137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).