3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazolidine-2,4-dione

C12H9N3O3S — CID 135747657

IUPAC3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C12H9N3O3S/c16-10-6-19-12(18)15(10)5-9-13-8-4-2-1-3-7(8)11(17)14-9/h1-4H,5-6H2,(H,13,14,17)
InChIKeyPDHXOEHQPKLAJQ-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.12
Rot. Bonds2

About 3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazolidine-2,4-dione

3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 135747657) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID135747657
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C12H9N3O3S/c16-10-6-19-12(18)15(10)5-9-13-8-4-2-1-3-7(8)11(17)14-9/h1-4H,5-6H2,(H,13,14,17)
InChIKeyPDHXOEHQPKLAJQ-UHFFFAOYSA-N
XLogP1.12
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
2-[(4-propylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135802761
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135809530
2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 136868764
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135620645
2-[[4-(methylaminomethyl)imidazol-1-yl]methyl]-3H-quinazolin-4-one
CID 136870728
2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-3H-quinazolin-4-one
CID 135570401
(4-oxo-3H-quinazolin-2-yl)methyl-bis(thiophen-2-ylmethyl)azanium
CID 135751190
2-[[2,2-dimethyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclobutyl]methyl]-3H-quinazolin-4-one
CID 137187410
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135767703

Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 135747657) is 3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is PDHXOEHQPKLAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c16-10-6-19-12(18)15(10)5-9-13-8-4-2-1-3-7(8)11(17)14-9/h1-4H,5-6H2,(H,13,14,17).
What are the key properties of 3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazolidine-2,4-dione?
3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 275.29 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 135747657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).