4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

C40H39N3O4S3 — CID 72639555

About 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (PubChem CID 72639555) has the molecular formula C40H39N3O4S3 and a molecular weight of 721.97 g/mol. Its IUPAC name is 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
• PubChem CID: 72639555
• Molecular Formula: C40H39N3O4S3
• Molecular Weight: 721.97 g/mol
• Exact Mass: 721.21
• IUPAC Name: 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
• SMILES: CCN1C(=CC2=CC(=CC3Sc4ccc(-n5ccc6ccccc65)cc4N3CCCCS(=O)(=O)O)C(C)(C)c3ccoc32)Sc2ccccc21
• InChI: InChI=1S/C40H39N3O4S3/c1-4-41-33-13-7-8-14-35(33)48-37(41)24-28-23-29(40(2,3)31-18-21-47-39(28)31)25-38-43(19-9-10-22-50(44,45)46)34-26-30(15-16-36(34)49-38)42-20-17-27-11-5-6-12-32(27)42/h5-8,11-18,20-21,23-26,38H,4,9-10,19,22H2,1-3H3,(H,44,45,46)
• InChIKey: JAIFPPLKLLNIOE-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 78.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.97
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (CID 72639555) is 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is CCN1C(=CC2=CC(=CC3Sc4ccc(-n5ccc6ccccc65)cc4N3CCCCS(=O)(=O)O)C(C)(C)c3ccoc32)Sc2ccccc21.

What is the InChIKey of 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The InChIKey is JAIFPPLKLLNIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O4S3/c1-4-41-33-13-7-8-14-35(33)48-37(41)24-28-23-29(40(2,3)31-18-21-47-39(28)31)25-38-43(19-9-10-22-50(44,45)46)34-26-30(15-16-36(34)49-38)42-20-17-27-11-5-6-12-32(27)42/h5-8,11-18,20-21,23-26,38H,4,9-10,19,22H2,1-3H3,(H,44,45,46).

What are the key properties of 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid has a molecular weight of 721.97 g/mol, XLogP of 9.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 72639555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).