2-[1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

C18H13N3O2S3 — CID 4792843

About 2-[1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

2-[1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 4792843) has the molecular formula C18H13N3O2S3 and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 4792843
• Molecular Formula: C18H13N3O2S3
• Molecular Weight: 399.52 g/mol
• Exact Mass: 399.02
• IUPAC Name: 2-[1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C(CSC(=Cc1ccco1)c1nc2ccccc2s1)Nc1nccs1
• InChI: InChI=1S/C18H13N3O2S3/c22-16(21-18-19-7-9-24-18)11-25-15(10-12-4-3-8-23-12)17-20-13-5-1-2-6-14(13)26-17/h1-10H,11H2,(H,19,21,22)
• InChIKey: VQBDGVGKQMBRMF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.52
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (CID 4792843) is 2-[1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is O=C(CSC(=Cc1ccco1)c1nc2ccccc2s1)Nc1nccs1.

What is the InChIKey of 2-[1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is VQBDGVGKQMBRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S3/c22-16(21-18-19-7-9-24-18)11-25-15(10-12-4-3-8-23-12)17-20-13-5-1-2-6-14(13)26-17/h1-10H,11H2,(H,19,21,22).

What are the key properties of 2-[1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?

2-[1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 399.52 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 4792843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).