3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one

C24H20N2O4S2 — CID 57173350

About 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one

3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one (PubChem CID 57173350) has the molecular formula C24H20N2O4S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one.

Molecular Properties

• Compound Name: 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one
• PubChem CID: 57173350
• Molecular Formula: C24H20N2O4S2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.09
• IUPAC Name: 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one
• SMILES: CC(C)Oc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccsc2)cc1
• InChI: InChI=1S/C24H20N2O4S2/c1-14(2)29-18-6-4-17(5-7-18)24(28)19(11-15-9-10-31-13-15)22(23(27)30-24)16-3-8-20-21(12-16)26-32-25-20/h3-10,12-14,28H,11H2,1-2H3
• InChIKey: ODNGVMZMYUSOAC-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 81.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one?

The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one (CID 57173350) is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one.

What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one?

The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one is CC(C)Oc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccsc2)cc1.

What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one?

The InChIKey is ODNGVMZMYUSOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S2/c1-14(2)29-18-6-4-17(5-7-18)24(28)19(11-15-9-10-31-13-15)22(23(27)30-24)16-3-8-20-21(12-16)26-32-25-20/h3-10,12-14,28H,11H2,1-2H3.

What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one?

3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one has a molecular weight of 464.57 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one is sourced from PubChem (CID 57173350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).