[2-[4-(3,3-dimethylbutanoylamino)-3,5-difluorobenzoyl]imino-1,3-thiazol-3-yl]methyl dihydrogen phosphate

C17H20F2N3O6PS — CID 11947802

IUPAC[2-[4-(3,3-dimethylbutanoylamino)-3,5-difluorobenzoyl]imino-1,3-thiazol-3-yl]methyl dihydrogen phosphate
SMILESCC(C)(C)CC(=O)Nc1c(F)cc(C(=O)/N=c2/sccn2COP(=O)(O)O)cc1F
InChIInChI=1S/C17H20F2N3O6PS/c1-17(2,3)8-13(23)20-14-11(18)6-10(7-12(14)19)15(24)21-16-22(4-5-30-16)9-28-29(25,26)27/h4-7H,8-9H2,1-3H3,(H,20,23)(H2,25,26,27)/b21-16+
InChIKeyMSWIQSFUBYCFJE-LTGZKZEYSA-N
MW463.40 g/mol
LogP3.01
Rot. Bonds6

About [2-[4-(3,3-dimethylbutanoylamino)-3,5-difluorobenzoyl]imino-1,3-thiazol-3-yl]methyl dihydrogen phosphate

[2-[4-(3,3-dimethylbutanoylamino)-3,5-difluorobenzoyl]imino-1,3-thiazol-3-yl]methyl dihydrogen phosphate (PubChem CID 11947802) has the molecular formula C17H20F2N3O6PS and a molecular weight of 463.40 g/mol. Its IUPAC name is [2-[4-(3,3-dimethylbutanoylamino)-3,5-difluorobenzoyl]imino-1,3-thiazol-3-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2-[4-(3,3-dimethylbutanoylamino)-3,5-difluorobenzoyl]imino-1,3-thiazol-3-yl]methyl dihydrogen phosphate
PubChem CID11947802
Molecular FormulaC17H20F2N3O6PS
Molecular Weight463.40 g/mol
Exact Mass463.08
IUPAC Name[2-[4-(3,3-dimethylbutanoylamino)-3,5-difluorobenzoyl]imino-1,3-thiazol-3-yl]methyl dihydrogen phosphate
SMILESCC(C)(C)CC(=O)Nc1c(F)cc(C(=O)/N=c2/sccn2COP(=O)(O)O)cc1F
InChIInChI=1S/C17H20F2N3O6PS/c1-17(2,3)8-13(23)20-14-11(18)6-10(7-12(14)19)15(24)21-16-22(4-5-30-16)9-28-29(25,26)27/h4-7H,8-9H2,1-3H3,(H,20,23)(H2,25,26,27)/b21-16+
InChIKeyMSWIQSFUBYCFJE-LTGZKZEYSA-N
XLogP3.01
TPSA130.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(3,3-dimethylbutanoylamino)-3,5-difluorobenzoyl]imino-1,3-thiazol-3-yl]methyl dihydrogen phosphate?
The IUPAC name of [2-[4-(3,3-dimethylbutanoylamino)-3,5-difluorobenzoyl]imino-1,3-thiazol-3-yl]methyl dihydrogen phosphate (CID 11947802) is [2-[4-(3,3-dimethylbutanoylamino)-3,5-difluorobenzoyl]imino-1,3-thiazol-3-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [2-[4-(3,3-dimethylbutanoylamino)-3,5-difluorobenzoyl]imino-1,3-thiazol-3-yl]methyl dihydrogen phosphate?
The canonical SMILES for [2-[4-(3,3-dimethylbutanoylamino)-3,5-difluorobenzoyl]imino-1,3-thiazol-3-yl]methyl dihydrogen phosphate is CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)/N=c2/sccn2COP(=O)(O)O)cc1F.
What is the InChIKey of [2-[4-(3,3-dimethylbutanoylamino)-3,5-difluorobenzoyl]imino-1,3-thiazol-3-yl]methyl dihydrogen phosphate?
The InChIKey is MSWIQSFUBYCFJE-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H20F2N3O6PS/c1-17(2,3)8-13(23)20-14-11(18)6-10(7-12(14)19)15(24)21-16-22(4-5-30-16)9-28-29(25,26)27/h4-7H,8-9H2,1-3H3,(H,20,23)(H2,25,26,27)/b21-16+.
What are the key properties of [2-[4-(3,3-dimethylbutanoylamino)-3,5-difluorobenzoyl]imino-1,3-thiazol-3-yl]methyl dihydrogen phosphate?
[2-[4-(3,3-dimethylbutanoylamino)-3,5-difluorobenzoyl]imino-1,3-thiazol-3-yl]methyl dihydrogen phosphate has a molecular weight of 463.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3,3-dimethylbutanoylamino)-3,5-difluorobenzoyl]imino-1,3-thiazol-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 11947802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).