3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide

C26H24N2O2S — CID 43946306

About 3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide

3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 43946306) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
• PubChem CID: 43946306
• Molecular Formula: C26H24N2O2S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.16
• IUPAC Name: 3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2cccc(OCCCCC)c2)sc2c3ccccc3ccc21
• InChI: InChI=1S/C26H24N2O2S/c1-3-5-8-17-30-21-12-9-11-20(18-21)25(29)27-26-28(16-4-2)23-15-14-19-10-6-7-13-22(19)24(23)31-26/h2,6-7,9-15,18H,3,5,8,16-17H2,1H3/b27-26-
• InChIKey: YXOUQLCYSMDTJZ-RQZHXJHFSA-N
• XLogP: 5.80
• TPSA: 43.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?

The IUPAC name of 3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide (CID 43946306) is 3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cccc(OCCCCC)c2)sc2c3ccccc3ccc21.

What is the InChIKey of 3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?

The InChIKey is YXOUQLCYSMDTJZ-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-3-5-8-17-30-21-12-9-11-20(18-21)25(29)27-26-28(16-4-2)23-15-14-19-10-6-7-13-22(19)24(23)31-26/h2,6-7,9-15,18H,3,5,8,16-17H2,1H3/b27-26-.

What are the key properties of 3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?

3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 428.56 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43946306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).