2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one

C26H17ClN4OS — CID 25111802

IUPAC2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2)n1-c1nnc(/C=C/c2ccccc2)s1
InChIInChI=1S/C26H17ClN4OS/c27-20-14-10-19(11-15-20)12-16-23-28-22-9-5-4-8-21(22)25(32)31(23)26-30-29-24(33-26)17-13-18-6-2-1-3-7-18/h1-17H/b16-12+,17-13+
InChIKeyRQKPIFNYFKFNAG-UNZYHPAISA-N
MW468.97 g/mol
LogP6.23
Rot. Bonds5

About 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one

2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one (PubChem CID 25111802) has the molecular formula C26H17ClN4OS and a molecular weight of 468.97 g/mol. Its IUPAC name is 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one
PubChem CID25111802
Molecular FormulaC26H17ClN4OS
Molecular Weight468.97 g/mol
Exact Mass468.08
IUPAC Name2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2)n1-c1nnc(/C=C/c2ccccc2)s1
InChIInChI=1S/C26H17ClN4OS/c27-20-14-10-19(11-15-20)12-16-23-28-22-9-5-4-8-21(22)25(32)31(23)26-30-29-24(33-26)17-13-18-6-2-1-3-7-18/h1-17H/b16-12+,17-13+
InChIKeyRQKPIFNYFKFNAG-UNZYHPAISA-N
XLogP6.23
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.97
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one (CID 25111802) is 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one is O=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2)n1-c1nnc(/C=C/c2ccccc2)s1.
What is the InChIKey of 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one?
The InChIKey is RQKPIFNYFKFNAG-UNZYHPAISA-N. The full InChI is InChI=1S/C26H17ClN4OS/c27-20-14-10-19(11-15-20)12-16-23-28-22-9-5-4-8-21(22)25(32)31(23)26-30-29-24(33-26)17-13-18-6-2-1-3-7-18/h1-17H/b16-12+,17-13+.
What are the key properties of 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one?
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one has a molecular weight of 468.97 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one is sourced from PubChem (CID 25111802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).