3-[2-[4-(1-decyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]propane-1-sulfonic acid

C32H39N3O5S3 — CID 3006058

About 3-[2-[4-(1-decyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]propane-1-sulfonic acid

3-[2-[4-(1-decyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 3006058) has the molecular formula C32H39N3O5S3 and a molecular weight of 641.88 g/mol. Its IUPAC name is 3-[2-[4-(1-decyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[4-(1-decyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 3006058
• Molecular Formula: C32H39N3O5S3
• Molecular Weight: 641.88 g/mol
• Exact Mass: 641.21
• IUPAC Name: 3-[2-[4-(1-decyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: CCCCCCCCCCN1C(=O)C(=CC=CC=C2Sc3c(ccc4ccccc34)N2CCCS(=O)(=O)O)C(=O)NC1=S
• InChI: InChI=1S/C32H39N3O5S3/c1-2-3-4-5-6-7-8-13-21-35-31(37)26(30(36)33-32(35)41)17-11-12-18-28-34(22-14-23-43(38,39)40)27-20-19-24-15-9-10-16-25(24)29(27)42-28/h9-12,15-20H,2-8,13-14,21-23H2,1H3,(H,33,36,41)(H,38,39,40)
• InChIKey: DWSNVCZTNUUPMM-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.88
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1-decyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[4-(1-decyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]propane-1-sulfonic acid (CID 3006058) is 3-[2-[4-(1-decyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[4-(1-decyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[4-(1-decyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]propane-1-sulfonic acid is CCCCCCCCCCN1C(=O)C(=CC=CC=C2Sc3c(ccc4ccccc34)N2CCCS(=O)(=O)O)C(=O)NC1=S.

What is the InChIKey of 3-[2-[4-(1-decyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is DWSNVCZTNUUPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5S3/c1-2-3-4-5-6-7-8-13-21-35-31(37)26(30(36)33-32(35)41)17-11-12-18-28-34(22-14-23-43(38,39)40)27-20-19-24-15-9-10-16-25(24)29(27)42-28/h9-12,15-20H,2-8,13-14,21-23H2,1H3,(H,33,36,41)(H,38,39,40).

What are the key properties of 3-[2-[4-(1-decyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]propane-1-sulfonic acid?

3-[2-[4-(1-decyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 641.88 g/mol, XLogP of 6.74, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(1-decyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 3006058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).