3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C21H21N3O6S — CID 56528110

IUPAC3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESO=C(OCCCn1c(=O)[nH]c2ccccc2c1=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C21H21N3O6S/c25-19-17-8-1-2-9-18(17)22-21(27)23(19)10-4-12-30-20(26)15-6-3-7-16(14-15)24-11-5-13-31(24,28)29/h1-3,6-9,14H,4-5,10-13H2,(H,22,27)
InChIKeyVNLMJLQMPXOQJC-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.48
Rot. Bonds6

About 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 56528110) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID56528110
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESO=C(OCCCn1c(=O)[nH]c2ccccc2c1=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C21H21N3O6S/c25-19-17-8-1-2-9-18(17)22-21(27)23(19)10-4-12-30-20(26)15-6-3-7-16(14-15)24-11-5-13-31(24,28)29/h1-3,6-9,14H,4-5,10-13H2,(H,22,27)
InChIKeyVNLMJLQMPXOQJC-UHFFFAOYSA-N
XLogP1.48
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate
CID 56528605
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate
CID 56528115
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate
CID 2685787
3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate
CID 47093977
(2-bromophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508510
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate
CID 2685845
[2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695746
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22109797
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate
CID 16523706
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508802
(4-bromo-2-fluorophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695668
3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione
CID 4905579

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 56528110) is 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is O=C(OCCCn1c(=O)[nH]c2ccccc2c1=O)c1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is VNLMJLQMPXOQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c25-19-17-8-1-2-9-18(17)22-21(27)23(19)10-4-12-30-20(26)15-6-3-7-16(14-15)24-11-5-13-31(24,28)29/h1-3,6-9,14H,4-5,10-13H2,(H,22,27).
What are the key properties of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 443.48 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 56528110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).