2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C21H20N4O3S2 — CID 24523623

About 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 24523623) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 24523623
• Molecular Formula: C21H20N4O3S2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.10
• IUPAC Name: 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: Cc1ccc2nc(NC(=O)CSc3nc4ccccc4c(=O)n3CCCO)sc2c1
• InChI: InChI=1S/C21H20N4O3S2/c1-13-7-8-16-17(11-13)30-20(22-16)24-18(27)12-29-21-23-15-6-3-2-5-14(15)19(28)25(21)9-4-10-26/h2-3,5-8,11,26H,4,9-10,12H2,1H3,(H,22,24,27)
• InChIKey: FBFYMRIDZUZBFW-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 24523623) is 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc2nc(NC(=O)CSc3nc4ccccc4c(=O)n3CCCO)sc2c1.

What is the InChIKey of 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is FBFYMRIDZUZBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-13-7-8-16-17(11-13)30-20(22-16)24-18(27)12-29-21-23-15-6-3-2-5-14(15)19(28)25(21)9-4-10-26/h2-3,5-8,11,26H,4,9-10,12H2,1H3,(H,22,24,27).

What are the key properties of 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 440.55 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 24523623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).