1,3-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)anilino]propan-2-yl 4-methylbenzenesulfonate

C38H34N4O5S3 — CID 89007367

About 1,3-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)anilino]propan-2-yl 4-methylbenzenesulfonate

1,3-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)anilino]propan-2-yl 4-methylbenzenesulfonate (PubChem CID 89007367) has the molecular formula C38H34N4O5S3 and a molecular weight of 722.91 g/mol. Its IUPAC name is 1,3-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)anilino]propan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 1,3-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)anilino]propan-2-yl 4-methylbenzenesulfonate
• PubChem CID: 89007367
• Molecular Formula: C38H34N4O5S3
• Molecular Weight: 722.91 g/mol
• Exact Mass: 722.17
• IUPAC Name: 1,3-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)anilino]propan-2-yl 4-methylbenzenesulfonate
• SMILES: COc1ccc2nc(-c3ccc(NCC(CNc4ccc(-c5nc6ccc(OC)cc6s5)cc4)OS(=O)(=O)c4ccc(C)cc4)cc3)sc2c1
• InChI: InChI=1S/C38H34N4O5S3/c1-24-4-16-32(17-5-24)50(43,44)47-31(22-39-27-10-6-25(7-11-27)37-41-33-18-14-29(45-2)20-35(33)48-37)23-40-28-12-8-26(9-13-28)38-42-34-19-15-30(46-3)21-36(34)49-38/h4-21,31,39-40H,22-23H2,1-3H3
• InChIKey: YQYFWMHZHJALIE-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.91
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)anilino]propan-2-yl 4-methylbenzenesulfonate?

The IUPAC name of 1,3-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)anilino]propan-2-yl 4-methylbenzenesulfonate (CID 89007367) is 1,3-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)anilino]propan-2-yl 4-methylbenzenesulfonate.

What is the SMILES notation for 1,3-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)anilino]propan-2-yl 4-methylbenzenesulfonate?

The canonical SMILES for 1,3-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)anilino]propan-2-yl 4-methylbenzenesulfonate is COc1ccc2nc(-c3ccc(NCC(CNc4ccc(-c5nc6ccc(OC)cc6s5)cc4)OS(=O)(=O)c4ccc(C)cc4)cc3)sc2c1.

What is the InChIKey of 1,3-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)anilino]propan-2-yl 4-methylbenzenesulfonate?

The InChIKey is YQYFWMHZHJALIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O5S3/c1-24-4-16-32(17-5-24)50(43,44)47-31(22-39-27-10-6-25(7-11-27)37-41-33-18-14-29(45-2)20-35(33)48-37)23-40-28-12-8-26(9-13-28)38-42-34-19-15-30(46-3)21-36(34)49-38/h4-21,31,39-40H,22-23H2,1-3H3.

What are the key properties of 1,3-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)anilino]propan-2-yl 4-methylbenzenesulfonate?

1,3-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)anilino]propan-2-yl 4-methylbenzenesulfonate has a molecular weight of 722.91 g/mol, XLogP of 8.86, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)anilino]propan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 89007367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).