(Z)-2-(1,3-benzothiazol-2-yl)-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-hydroxybut-2-enenitrile

C21H13Cl2N3O2S — CID 135591912

About (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-hydroxybut-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-hydroxybut-2-enenitrile (PubChem CID 135591912) has the molecular formula C21H13Cl2N3O2S and a molecular weight of 442.33 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-hydroxybut-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-hydroxybut-2-enenitrile
• PubChem CID: 135591912
• Molecular Formula: C21H13Cl2N3O2S
• Molecular Weight: 442.33 g/mol
• Exact Mass: 441.01
• IUPAC Name: (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-hydroxybut-2-enenitrile
• SMILES: Cc1ccc2c(Cl)cc(Cl)c(OC/C(O)=C(\C#N)c3nc4ccccc4s3)c2n1
• InChI: InChI=1S/C21H13Cl2N3O2S/c1-11-6-7-12-14(22)8-15(23)20(19(12)25-11)28-10-17(27)13(9-24)21-26-16-4-2-3-5-18(16)29-21/h2-8,27H,10H2,1H3/b17-13-
• InChIKey: FUKLQEOZDFTEEB-LGMDPLHJSA-N
• XLogP: 6.33
• TPSA: 79.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.33
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-hydroxybut-2-enenitrile?

The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-hydroxybut-2-enenitrile (CID 135591912) is (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-hydroxybut-2-enenitrile.

What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-hydroxybut-2-enenitrile?

The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-hydroxybut-2-enenitrile is Cc1ccc2c(Cl)cc(Cl)c(OC/C(O)=C(\C#N)c3nc4ccccc4s3)c2n1.

What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-hydroxybut-2-enenitrile?

The InChIKey is FUKLQEOZDFTEEB-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H13Cl2N3O2S/c1-11-6-7-12-14(22)8-15(23)20(19(12)25-11)28-10-17(27)13(9-24)21-26-16-4-2-3-5-18(16)29-21/h2-8,27H,10H2,1H3/b17-13-.

What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-hydroxybut-2-enenitrile?

(Z)-2-(1,3-benzothiazol-2-yl)-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-hydroxybut-2-enenitrile has a molecular weight of 442.33 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1,3-benzothiazol-2-yl)-4-(5,7-dichloro-2-methylquinolin-8-yl)oxy-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135591912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).