4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione

C14H9F3N4O3S — CID 176572832

IUPAC4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N(F)C(=O)C2(CC2)N1Cc1nnc(-c2ccc(F)c(O)c2F)s1
InChIInChI=1S/C14H9F3N4O3S/c15-7-2-1-6(9(16)10(7)22)11-19-18-8(25-11)5-20-13(24)21(17)12(23)14(20)3-4-14/h1-2,22H,3-5H2
InChIKeyKLBZWILDBXYDHM-UHFFFAOYSA-N
MW370.31 g/mol
LogP2.37
Rot. Bonds3

About 4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione

4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 176572832) has the molecular formula C14H9F3N4O3S and a molecular weight of 370.31 g/mol. Its IUPAC name is 4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID176572832
Molecular FormulaC14H9F3N4O3S
Molecular Weight370.31 g/mol
Exact Mass370.03
IUPAC Name4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N(F)C(=O)C2(CC2)N1Cc1nnc(-c2ccc(F)c(O)c2F)s1
InChIInChI=1S/C14H9F3N4O3S/c15-7-2-1-6(9(16)10(7)22)11-19-18-8(25-11)5-20-13(24)21(17)12(23)14(20)3-4-14/h1-2,22H,3-5H2
InChIKeyKLBZWILDBXYDHM-UHFFFAOYSA-N
XLogP2.37
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 176572832) is 4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione is O=C1N(F)C(=O)C2(CC2)N1Cc1nnc(-c2ccc(F)c(O)c2F)s1.
What is the InChIKey of 4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is KLBZWILDBXYDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O3S/c15-7-2-1-6(9(16)10(7)22)11-19-18-8(25-11)5-20-13(24)21(17)12(23)14(20)3-4-14/h1-2,22H,3-5H2.
What are the key properties of 4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione?
4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 370.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-6-fluoro-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 176572832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).