6-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydroquinazolin-4-one

C19H14F3N3O3S — CID 58439418

IUPAC6-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydroquinazolin-4-one
SMILESO=C1NCN(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncc(CO)s3)cc21
InChIInChI=1S/C19H14F3N3O3S/c20-10-3-15(21)14(16(22)4-10)7-25-9-24-18(27)13-5-11(1-2-17(13)25)28-19-23-6-12(8-26)29-19/h1-6,26H,7-9H2,(H,24,27)
InChIKeyKKRSQCAVNYCWPZ-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.55
Rot. Bonds5

About 6-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydroquinazolin-4-one

6-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydroquinazolin-4-one (PubChem CID 58439418) has the molecular formula C19H14F3N3O3S and a molecular weight of 421.40 g/mol. Its IUPAC name is 6-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name6-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydroquinazolin-4-one
PubChem CID58439418
Molecular FormulaC19H14F3N3O3S
Molecular Weight421.40 g/mol
Exact Mass421.07
IUPAC Name6-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydroquinazolin-4-one
SMILESO=C1NCN(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncc(CO)s3)cc21
InChIInChI=1S/C19H14F3N3O3S/c20-10-3-15(21)14(16(22)4-10)7-25-9-24-18(27)13-5-11(1-2-17(13)25)28-19-23-6-12(8-26)29-19/h1-6,26H,7-9H2,(H,24,27)
InChIKeyKKRSQCAVNYCWPZ-UHFFFAOYSA-N
XLogP3.55
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydroquinazolin-4-one?
The IUPAC name of 6-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydroquinazolin-4-one (CID 58439418) is 6-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydroquinazolin-4-one.
What is the SMILES notation for 6-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydroquinazolin-4-one?
The canonical SMILES for 6-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydroquinazolin-4-one is O=C1NCN(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncc(CO)s3)cc21.
What is the InChIKey of 6-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydroquinazolin-4-one?
The InChIKey is KKRSQCAVNYCWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3S/c20-10-3-15(21)14(16(22)4-10)7-25-9-24-18(27)13-5-11(1-2-17(13)25)28-19-23-6-12(8-26)29-19/h1-6,26H,7-9H2,(H,24,27).
What are the key properties of 6-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydroquinazolin-4-one?
6-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydroquinazolin-4-one has a molecular weight of 421.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydroquinazolin-4-one is sourced from PubChem (CID 58439418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).