3-(3,4-diethoxyphenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

C23H24N2O3S2 — CID 20881350

IUPAC3-(3,4-diethoxyphenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCCOc1ccc(-c2sc(=S)n3c4ccccc4c(=O)n(C(C)C)c23)cc1OCC
InChIInChI=1S/C23H24N2O3S2/c1-5-27-18-12-11-15(13-19(18)28-6-2)20-21-24(14(3)4)22(26)16-9-7-8-10-17(16)25(21)23(29)30-20/h7-14H,5-6H2,1-4H3
InChIKeyZCWHLVPZRARLKK-UHFFFAOYSA-N
MW440.59 g/mol
LogP6.09
Rot. Bonds6

About 3-(3,4-diethoxyphenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

3-(3,4-diethoxyphenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 20881350) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-(3,4-diethoxyphenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

Compound Name3-(3,4-diethoxyphenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
PubChem CID20881350
Molecular FormulaC23H24N2O3S2
Molecular Weight440.59 g/mol
Exact Mass440.12
IUPAC Name3-(3,4-diethoxyphenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCCOc1ccc(-c2sc(=S)n3c4ccccc4c(=O)n(C(C)C)c23)cc1OCC
InChIInChI=1S/C23H24N2O3S2/c1-5-27-18-12-11-15(13-19(18)28-6-2)20-21-24(14(3)4)22(26)16-9-7-8-10-17(16)25(21)23(29)30-20/h7-14H,5-6H2,1-4H3
InChIKeyZCWHLVPZRARLKK-UHFFFAOYSA-N
XLogP6.09
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxyphenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The IUPAC name of 3-(3,4-diethoxyphenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 20881350) is 3-(3,4-diethoxyphenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.
What is the SMILES notation for 3-(3,4-diethoxyphenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The canonical SMILES for 3-(3,4-diethoxyphenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is CCOc1ccc(-c2sc(=S)n3c4ccccc4c(=O)n(C(C)C)c23)cc1OCC.
What is the InChIKey of 3-(3,4-diethoxyphenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The InChIKey is ZCWHLVPZRARLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-5-27-18-12-11-15(13-19(18)28-6-2)20-21-24(14(3)4)22(26)16-9-7-8-10-17(16)25(21)23(29)30-20/h7-14H,5-6H2,1-4H3.
What are the key properties of 3-(3,4-diethoxyphenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
3-(3,4-diethoxyphenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 440.59 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethoxyphenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 20881350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).