3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

C14H10FN5O2S — CID 69140117

IUPAC3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1nc(Cc2ccc(F)cc2)cs1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H10FN5O2S/c15-9-3-1-8(2-4-9)5-10-7-23-12(16-10)6-11(21)13(22)14-17-19-20-18-14/h1-4,7H,5-6H2,(H,17,18,19,20)
InChIKeyUYZGAPHDRBAOGF-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.38
Rot. Bonds6

About 3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69140117) has the molecular formula C14H10FN5O2S and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69140117
Molecular FormulaC14H10FN5O2S
Molecular Weight331.33 g/mol
Exact Mass331.05
IUPAC Name3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1nc(Cc2ccc(F)cc2)cs1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H10FN5O2S/c15-9-3-1-8(2-4-9)5-10-7-23-12(16-10)6-11(21)13(22)14-17-19-20-18-14/h1-4,7H,5-6H2,(H,17,18,19,20)
InChIKeyUYZGAPHDRBAOGF-UHFFFAOYSA-N
XLogP1.38
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69140117) is 3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1nc(Cc2ccc(F)cc2)cs1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is UYZGAPHDRBAOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN5O2S/c15-9-3-1-8(2-4-9)5-10-7-23-12(16-10)6-11(21)13(22)14-17-19-20-18-14/h1-4,7H,5-6H2,(H,17,18,19,20).
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 331.33 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69140117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).