4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol

C18H12ClN3O3S — CID 5193579

About 4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol

4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol (PubChem CID 5193579) has the molecular formula C18H12ClN3O3S and a molecular weight of 385.83 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol.

Molecular Properties

• Compound Name: 4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol
• PubChem CID: 5193579
• Molecular Formula: C18H12ClN3O3S
• Molecular Weight: 385.83 g/mol
• Exact Mass: 385.03
• IUPAC Name: 4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol
• SMILES: COc1ccc(Cl)cc1-c1nc(C=Nc2nc3ccccc3s2)c(O)o1
• InChI: InChI=1S/C18H12ClN3O3S/c1-24-14-7-6-10(19)8-11(14)16-21-13(17(23)25-16)9-20-18-22-12-4-2-3-5-15(12)26-18/h2-9,23H,1H3
• InChIKey: FKFFYZRJMSHZLZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 80.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.83
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol?

The IUPAC name of 4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol (CID 5193579) is 4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol.

What is the SMILES notation for 4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol?

The canonical SMILES for 4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol is COc1ccc(Cl)cc1-c1nc(C=Nc2nc3ccccc3s2)c(O)o1.

What is the InChIKey of 4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol?

The InChIKey is FKFFYZRJMSHZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O3S/c1-24-14-7-6-10(19)8-11(14)16-21-13(17(23)25-16)9-20-18-22-12-4-2-3-5-15(12)26-18/h2-9,23H,1H3.

What are the key properties of 4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol?

4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol has a molecular weight of 385.83 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol is sourced from PubChem (CID 5193579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).