8-methyl-2-[3-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

C19H12F3N3OS — CID 137108981

IUPAC8-methyl-2-[3-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(-c3cc(-c4cncs4)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C19H12F3N3OS/c1-10-3-2-4-14-16(10)24-17(25-18(14)26)12-5-11(15-8-23-9-27-15)6-13(7-12)19(20,21)22/h2-9H,1H3,(H,24,25,26)
InChIKeyHSOVTNSGAVLLFR-UHFFFAOYSA-N
MW387.39 g/mol
LogP5.04
Rot. Bonds2

About 8-methyl-2-[3-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

8-methyl-2-[3-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (PubChem CID 137108981) has the molecular formula C19H12F3N3OS and a molecular weight of 387.39 g/mol. Its IUPAC name is 8-methyl-2-[3-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-methyl-2-[3-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
PubChem CID137108981
Molecular FormulaC19H12F3N3OS
Molecular Weight387.39 g/mol
Exact Mass387.07
IUPAC Name8-methyl-2-[3-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(-c3cc(-c4cncs4)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C19H12F3N3OS/c1-10-3-2-4-14-16(10)24-17(25-18(14)26)12-5-11(15-8-23-9-27-15)6-13(7-12)19(20,21)22/h2-9H,1H3,(H,24,25,26)
InChIKeyHSOVTNSGAVLLFR-UHFFFAOYSA-N
XLogP5.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[3-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 8-methyl-2-[3-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (CID 137108981) is 8-methyl-2-[3-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 8-methyl-2-[3-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 8-methyl-2-[3-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(-c3cc(-c4cncs4)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of 8-methyl-2-[3-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The InChIKey is HSOVTNSGAVLLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3OS/c1-10-3-2-4-14-16(10)24-17(25-18(14)26)12-5-11(15-8-23-9-27-15)6-13(7-12)19(20,21)22/h2-9H,1H3,(H,24,25,26).
What are the key properties of 8-methyl-2-[3-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
8-methyl-2-[3-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one has a molecular weight of 387.39 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[3-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137108981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).