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

C23H14ClN5OS — CID 25112041

IUPAC3-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccncc2)n1-c1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C23H14ClN5OS/c24-17-5-3-4-16(14-17)21-27-28-23(31-21)29-20(9-8-15-10-12-25-13-11-15)26-19-7-2-1-6-18(19)22(29)30/h1-14H/b9-8+
InChIKeyMXEVDWPWIIQOLD-CMDGGOBGSA-N
MW443.92 g/mol
LogP5.12
Rot. Bonds4

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

3-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one (PubChem CID 25112041) has the molecular formula C23H14ClN5OS and a molecular weight of 443.92 g/mol. Its IUPAC name is 3-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one
PubChem CID25112041
Molecular FormulaC23H14ClN5OS
Molecular Weight443.92 g/mol
Exact Mass443.06
IUPAC Name3-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccncc2)n1-c1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C23H14ClN5OS/c24-17-5-3-4-16(14-17)21-27-28-23(31-21)29-20(9-8-15-10-12-25-13-11-15)26-19-7-2-1-6-18(19)22(29)30/h1-14H/b9-8+
InChIKeyMXEVDWPWIIQOLD-CMDGGOBGSA-N
XLogP5.12
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.92
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one?
The IUPAC name of 3-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one (CID 25112041) is 3-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one.
What is the SMILES notation for 3-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one?
The canonical SMILES for 3-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one is O=c1c2ccccc2nc(/C=C/c2ccncc2)n1-c1nnc(-c2cccc(Cl)c2)s1.
What is the InChIKey of 3-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one?
The InChIKey is MXEVDWPWIIQOLD-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H14ClN5OS/c24-17-5-3-4-16(14-17)21-27-28-23(31-21)29-20(9-8-15-10-12-25-13-11-15)26-19-7-2-1-6-18(19)22(29)30/h1-14H/b9-8+.
What are the key properties of 3-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one?
3-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one has a molecular weight of 443.92 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one is sourced from PubChem (CID 25112041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).