8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-3-N-(oxolan-2-ylmethyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide

C27H28N4O6S2 — CID 46369214

About 8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-3-N-(oxolan-2-ylmethyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide

8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-3-N-(oxolan-2-ylmethyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide (PubChem CID 46369214) has the molecular formula C27H28N4O6S2 and a molecular weight of 568.68 g/mol. Its IUPAC name is 8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-3-N-(oxolan-2-ylmethyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide.

Molecular Properties

• Compound Name: 8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-3-N-(oxolan-2-ylmethyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
• PubChem CID: 46369214
• Molecular Formula: C27H28N4O6S2
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.15
• IUPAC Name: 8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-3-N-(oxolan-2-ylmethyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
• SMILES: COc1ccc(CCNC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NCC5CCCO5)sc(=S)n4c3c2)cc1OC
• InChI: InChI=1S/C27H28N4O6S2/c1-35-20-8-5-15(12-21(20)36-2)9-10-28-24(32)16-6-7-18-19(13-16)31-23(30-25(18)33)22(39-27(31)38)26(34)29-14-17-4-3-11-37-17/h5-8,12-13,17H,3-4,9-11,14H2,1-2H3,(H,28,32)(H,29,34)(H,30,33)
• InChIKey: QELAPJSCVDWHMC-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 123.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-3-N-(oxolan-2-ylmethyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?

The IUPAC name of 8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-3-N-(oxolan-2-ylmethyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide (CID 46369214) is 8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-3-N-(oxolan-2-ylmethyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide.

What is the SMILES notation for 8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-3-N-(oxolan-2-ylmethyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?

The canonical SMILES for 8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-3-N-(oxolan-2-ylmethyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide is COc1ccc(CCNC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NCC5CCCO5)sc(=S)n4c3c2)cc1OC.

What is the InChIKey of 8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-3-N-(oxolan-2-ylmethyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?

The InChIKey is QELAPJSCVDWHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6S2/c1-35-20-8-5-15(12-21(20)36-2)9-10-28-24(32)16-6-7-18-19(13-16)31-23(30-25(18)33)22(39-27(31)38)26(34)29-14-17-4-3-11-37-17/h5-8,12-13,17H,3-4,9-11,14H2,1-2H3,(H,28,32)(H,29,34)(H,30,33).

What are the key properties of 8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-3-N-(oxolan-2-ylmethyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?

8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-3-N-(oxolan-2-ylmethyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide has a molecular weight of 568.68 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-3-N-(oxolan-2-ylmethyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide is sourced from PubChem (CID 46369214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).