N-(1,3-benzothiazol-2-yl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide

C17H16N4O2S2 — CID 78496396

About N-(1,3-benzothiazol-2-yl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide (PubChem CID 78496396) has the molecular formula C17H16N4O2S2 and a molecular weight of 372.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide
• PubChem CID: 78496396
• Molecular Formula: C17H16N4O2S2
• Molecular Weight: 372.48 g/mol
• Exact Mass: 372.07
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide
• SMILES: O=C1N=C2CCCCC2C(SCC(=O)Nc2nc3ccccc3s2)=N1
• InChI: InChI=1S/C17H16N4O2S2/c22-14(20-17-19-12-7-3-4-8-13(12)25-17)9-24-15-10-5-1-2-6-11(10)18-16(23)21-15/h3-4,7-8,10H,1-2,5-6,9H2,(H,19,20,22)
• InChIKey: IMDCDWLXPAUKGY-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 83.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.48
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide (CID 78496396) is N-(1,3-benzothiazol-2-yl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide is O=C1N=C2CCCCC2C(SCC(=O)Nc2nc3ccccc3s2)=N1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide?

The InChIKey is IMDCDWLXPAUKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S2/c22-14(20-17-19-12-7-3-4-8-13(12)25-17)9-24-15-10-5-1-2-6-11(10)18-16(23)21-15/h3-4,7-8,10H,1-2,5-6,9H2,(H,19,20,22).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide?

N-(1,3-benzothiazol-2-yl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide has a molecular weight of 372.48 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 78496396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).