3-[(2Z)-2-[2-[(3,5-dimethyl-1-benzofuran-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

C29H29NO4S2 — CID 54029736

About 3-[(2Z)-2-[2-[(3,5-dimethyl-1-benzofuran-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

3-[(2Z)-2-[2-[(3,5-dimethyl-1-benzofuran-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (PubChem CID 54029736) has the molecular formula C29H29NO4S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 3-[(2Z)-2-[2-[(3,5-dimethyl-1-benzofuran-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[2-[(3,5-dimethyl-1-benzofuran-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 54029736
• Molecular Formula: C29H29NO4S2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.15
• IUPAC Name: 3-[(2Z)-2-[2-[(3,5-dimethyl-1-benzofuran-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• SMILES: CCC(=Cc1oc2ccc(C)cc2c1C)/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C29H29NO4S2/c1-4-21(17-26-20(3)24-16-19(2)10-12-25(24)34-26)18-28-30(14-7-15-36(31,32)33)29-23-9-6-5-8-22(23)11-13-27(29)35-28/h5-6,8-13,16-18H,4,7,14-15H2,1-3H3,(H,31,32,33)/b21-17?,28-18-
• InChIKey: VSCXVTBMHYINRL-KPQQFEIOSA-N
• XLogP: 7.73
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[2-[(3,5-dimethyl-1-benzofuran-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2Z)-2-[2-[(3,5-dimethyl-1-benzofuran-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (CID 54029736) is 3-[(2Z)-2-[2-[(3,5-dimethyl-1-benzofuran-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2Z)-2-[2-[(3,5-dimethyl-1-benzofuran-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2Z)-2-[2-[(3,5-dimethyl-1-benzofuran-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is CCC(=Cc1oc2ccc(C)cc2c1C)/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O.

What is the InChIKey of 3-[(2Z)-2-[2-[(3,5-dimethyl-1-benzofuran-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The InChIKey is VSCXVTBMHYINRL-KPQQFEIOSA-N. The full InChI is InChI=1S/C29H29NO4S2/c1-4-21(17-26-20(3)24-16-19(2)10-12-25(24)34-26)18-28-30(14-7-15-36(31,32)33)29-23-9-6-5-8-22(23)11-13-27(29)35-28/h5-6,8-13,16-18H,4,7,14-15H2,1-3H3,(H,31,32,33)/b21-17?,28-18-.

What are the key properties of 3-[(2Z)-2-[2-[(3,5-dimethyl-1-benzofuran-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

3-[(2Z)-2-[2-[(3,5-dimethyl-1-benzofuran-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid has a molecular weight of 519.69 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[2-[(3,5-dimethyl-1-benzofuran-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 54029736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).