2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide

C19H15N3O4S2 — CID 2472291

About 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 2472291) has the molecular formula C19H15N3O4S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 2472291
• Molecular Formula: C19H15N3O4S2
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.05
• IUPAC Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide
• SMILES: O=C(CSc1ccccc1C(=O)Nc1nccs1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H15N3O4S2/c23-17(21-12-5-6-14-15(9-12)26-11-25-14)10-28-16-4-2-1-3-13(16)18(24)22-19-20-7-8-27-19/h1-9H,10-11H2,(H,21,23)(H,20,22,24)
• InChIKey: WFQFYCRNKTZAEF-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide (CID 2472291) is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide is O=C(CSc1ccccc1C(=O)Nc1nccs1)Nc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is WFQFYCRNKTZAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S2/c23-17(21-12-5-6-14-15(9-12)26-11-25-14)10-28-16-4-2-1-3-13(16)18(24)22-19-20-7-8-27-19/h1-9H,10-11H2,(H,21,23)(H,20,22,24).

What are the key properties of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide?

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 413.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 2472291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).