2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C13H13N3OS — CID 136777124

IUPAC2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C=C/c2cncs2)nc2c1CCCC2
InChIInChI=1S/C13H13N3OS/c17-13-10-3-1-2-4-11(10)15-12(16-13)6-5-9-7-14-8-18-9/h5-8H,1-4H2,(H,15,16,17)/b6-5+
InChIKeyUEKZUZFOPKNDTP-AATRIKPKSA-N
MW259.33 g/mol
LogP2.28
Rot. Bonds2

About 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 136777124) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID136777124
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C=C/c2cncs2)nc2c1CCCC2
InChIInChI=1S/C13H13N3OS/c17-13-10-3-1-2-4-11(10)15-12(16-13)6-5-9-7-14-8-18-9/h5-8H,1-4H2,(H,15,16,17)/b6-5+
InChIKeyUEKZUZFOPKNDTP-AATRIKPKSA-N
XLogP2.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 136777124) is 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(/C=C/c2cncs2)nc2c1CCCC2.
What is the InChIKey of 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is UEKZUZFOPKNDTP-AATRIKPKSA-N. The full InChI is InChI=1S/C13H13N3OS/c17-13-10-3-1-2-4-11(10)15-12(16-13)6-5-9-7-14-8-18-9/h5-8H,1-4H2,(H,15,16,17)/b6-5+.
What are the key properties of 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 259.33 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 136777124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).