2-(thiadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one

C17H11F3N4OS — CID 47077966

IUPAC2-(thiadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2csnn2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11F3N4OS/c18-17(19,20)10-4-3-5-11(8-10)24-15(14-9-26-23-22-14)21-13-7-2-1-6-12(13)16(24)25/h1-9,15,21H
InChIKeyXERPNJIWYQQREE-UHFFFAOYSA-N
MW376.36 g/mol
LogP4.33
Rot. Bonds2

About 2-(thiadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one

2-(thiadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 47077966) has the molecular formula C17H11F3N4OS and a molecular weight of 376.36 g/mol. Its IUPAC name is 2-(thiadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(thiadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID47077966
Molecular FormulaC17H11F3N4OS
Molecular Weight376.36 g/mol
Exact Mass376.06
IUPAC Name2-(thiadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2csnn2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11F3N4OS/c18-17(19,20)10-4-3-5-11(8-10)24-15(14-9-26-23-22-14)21-13-7-2-1-6-12(13)16(24)25/h1-9,15,21H
InChIKeyXERPNJIWYQQREE-UHFFFAOYSA-N
XLogP4.33
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(thiadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(thiadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one (CID 47077966) is 2-(thiadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(thiadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(thiadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2NC(c2csnn2)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(thiadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is XERPNJIWYQQREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4OS/c18-17(19,20)10-4-3-5-11(8-10)24-15(14-9-26-23-22-14)21-13-7-2-1-6-12(13)16(24)25/h1-9,15,21H.
What are the key properties of 2-(thiadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one?
2-(thiadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 376.36 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiadiazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 47077966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).