3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-phenylmethoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one;thiophene-3-carbaldehyde

C33H24N2O5S3 — CID 159688675

About 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-phenylmethoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one;thiophene-3-carbaldehyde

3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-phenylmethoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one;thiophene-3-carbaldehyde (PubChem CID 159688675) has the molecular formula C33H24N2O5S3 and a molecular weight of 624.77 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-phenylmethoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one;thiophene-3-carbaldehyde.

Molecular Properties

• Compound Name: 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-phenylmethoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one;thiophene-3-carbaldehyde
• PubChem CID: 159688675
• Molecular Formula: C33H24N2O5S3
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.08
• IUPAC Name: 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-phenylmethoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one;thiophene-3-carbaldehyde
• SMILES: O=C1OC(O)(c2ccc(OCc3ccccc3)cc2)C(Cc2ccsc2)=C1c1ccc2nsnc2c1.O=Cc1ccsc1
• InChI: InChI=1S/C28H20N2O4S2.C5H4OS/c31-27-26(20-6-11-24-25(15-20)30-36-29-24)23(14-19-12-13-35-17-19)28(32,34-27)21-7-9-22(10-8-21)33-16-18-4-2-1-3-5-18;6-3-5-1-2-7-4-5/h1-13,15,17,32H,14,16H2;1-4H
• InChIKey: MWDAUBJUPUNWDO-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 98.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.77
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-phenylmethoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one;thiophene-3-carbaldehyde?

The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-phenylmethoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one;thiophene-3-carbaldehyde (CID 159688675) is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-phenylmethoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one;thiophene-3-carbaldehyde.

What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-phenylmethoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one;thiophene-3-carbaldehyde?

The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-phenylmethoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one;thiophene-3-carbaldehyde is O=C1OC(O)(c2ccc(OCc3ccccc3)cc2)C(Cc2ccsc2)=C1c1ccc2nsnc2c1.O=Cc1ccsc1.

What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-phenylmethoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one;thiophene-3-carbaldehyde?

The InChIKey is MWDAUBJUPUNWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O4S2.C5H4OS/c31-27-26(20-6-11-24-25(15-20)30-36-29-24)23(14-19-12-13-35-17-19)28(32,34-27)21-7-9-22(10-8-21)33-16-18-4-2-1-3-5-18;6-3-5-1-2-7-4-5/h1-13,15,17,32H,14,16H2;1-4H.

What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-phenylmethoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one;thiophene-3-carbaldehyde?

3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-phenylmethoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one;thiophene-3-carbaldehyde has a molecular weight of 624.77 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-phenylmethoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one;thiophene-3-carbaldehyde is sourced from PubChem (CID 159688675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).