8-hydroxy-6-(5-methyl-1,3-thiazol-2-yl)-3H-quinazolin-4-one;6-(5-methyl-1,3-thiazol-2-yl)-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one

C36H46N6O6S2Si2 — CID 136608402

IUPAC8-hydroxy-6-(5-methyl-1,3-thiazol-2-yl)-3H-quinazolin-4-one;6-(5-methyl-1,3-thiazol-2-yl)-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
SMILESCc1cnc(-c2cc(O)c3nc[nH]c(=O)c3c2)s1.Cc1cnc(-c2cc(OCOCC[Si](C)(C)C)c3ncn(COCC[Si](C)(C)C)c(=O)c3c2)s1
InChIInChI=1S/C24H37N3O4SSi2.C12H9N3O2S/c1-18-14-25-23(32-18)19-12-20-22(21(13-19)31-17-30-9-11-34(5,6)7)26-15-27(24(20)28)16-29-8-10-33(2,3)4;1-6-4-13-12(18-6)7-2-8-10(9(16)3-7)14-5-15-11(8)17/h12-15H,8-11,16-17H2,1-7H3;2-5,16H,1H3,(H,14,15,17)
InChIKeyVNKZLTBSNSACJN-UHFFFAOYSA-N
MW779.11 g/mol
LogP7.89
Rot. Bonds13

About 8-hydroxy-6-(5-methyl-1,3-thiazol-2-yl)-3H-quinazolin-4-one;6-(5-methyl-1,3-thiazol-2-yl)-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one

8-hydroxy-6-(5-methyl-1,3-thiazol-2-yl)-3H-quinazolin-4-one;6-(5-methyl-1,3-thiazol-2-yl)-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (PubChem CID 136608402) has the molecular formula C36H46N6O6S2Si2 and a molecular weight of 779.11 g/mol. Its IUPAC name is 8-hydroxy-6-(5-methyl-1,3-thiazol-2-yl)-3H-quinazolin-4-one;6-(5-methyl-1,3-thiazol-2-yl)-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-hydroxy-6-(5-methyl-1,3-thiazol-2-yl)-3H-quinazolin-4-one;6-(5-methyl-1,3-thiazol-2-yl)-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
PubChem CID136608402
Molecular FormulaC36H46N6O6S2Si2
Molecular Weight779.11 g/mol
Exact Mass778.25
IUPAC Name8-hydroxy-6-(5-methyl-1,3-thiazol-2-yl)-3H-quinazolin-4-one;6-(5-methyl-1,3-thiazol-2-yl)-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
SMILESCc1cnc(-c2cc(O)c3nc[nH]c(=O)c3c2)s1.Cc1cnc(-c2cc(OCOCC[Si](C)(C)C)c3ncn(COCC[Si](C)(C)C)c(=O)c3c2)s1
InChIInChI=1S/C24H37N3O4SSi2.C12H9N3O2S/c1-18-14-25-23(32-18)19-12-20-22(21(13-19)31-17-30-9-11-34(5,6)7)26-15-27(24(20)28)16-29-8-10-33(2,3)4;1-6-4-13-12(18-6)7-2-8-10(9(16)3-7)14-5-15-11(8)17/h12-15H,8-11,16-17H2,1-7H3;2-5,16H,1H3,(H,14,15,17)
InChIKeyVNKZLTBSNSACJN-UHFFFAOYSA-N
XLogP7.89
TPSA154.34 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.11
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-6-(5-methyl-1,3-thiazol-2-yl)-3H-quinazolin-4-one;6-(5-methyl-1,3-thiazol-2-yl)-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The IUPAC name of 8-hydroxy-6-(5-methyl-1,3-thiazol-2-yl)-3H-quinazolin-4-one;6-(5-methyl-1,3-thiazol-2-yl)-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (CID 136608402) is 8-hydroxy-6-(5-methyl-1,3-thiazol-2-yl)-3H-quinazolin-4-one;6-(5-methyl-1,3-thiazol-2-yl)-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.
What is the SMILES notation for 8-hydroxy-6-(5-methyl-1,3-thiazol-2-yl)-3H-quinazolin-4-one;6-(5-methyl-1,3-thiazol-2-yl)-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The canonical SMILES for 8-hydroxy-6-(5-methyl-1,3-thiazol-2-yl)-3H-quinazolin-4-one;6-(5-methyl-1,3-thiazol-2-yl)-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is Cc1cnc(-c2cc(O)c3nc[nH]c(=O)c3c2)s1.Cc1cnc(-c2cc(OCOCC[Si](C)(C)C)c3ncn(COCC[Si](C)(C)C)c(=O)c3c2)s1.
What is the InChIKey of 8-hydroxy-6-(5-methyl-1,3-thiazol-2-yl)-3H-quinazolin-4-one;6-(5-methyl-1,3-thiazol-2-yl)-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The InChIKey is VNKZLTBSNSACJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O4SSi2.C12H9N3O2S/c1-18-14-25-23(32-18)19-12-20-22(21(13-19)31-17-30-9-11-34(5,6)7)26-15-27(24(20)28)16-29-8-10-33(2,3)4;1-6-4-13-12(18-6)7-2-8-10(9(16)3-7)14-5-15-11(8)17/h12-15H,8-11,16-17H2,1-7H3;2-5,16H,1H3,(H,14,15,17).
What are the key properties of 8-hydroxy-6-(5-methyl-1,3-thiazol-2-yl)-3H-quinazolin-4-one;6-(5-methyl-1,3-thiazol-2-yl)-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
8-hydroxy-6-(5-methyl-1,3-thiazol-2-yl)-3H-quinazolin-4-one;6-(5-methyl-1,3-thiazol-2-yl)-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one has a molecular weight of 779.11 g/mol, XLogP of 7.89, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-6-(5-methyl-1,3-thiazol-2-yl)-3H-quinazolin-4-one;6-(5-methyl-1,3-thiazol-2-yl)-8-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is sourced from PubChem (CID 136608402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).