4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol

C20H17N3O4S — CID 3681797

IUPAC4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol
SMILESCCOc1ccc2nc(N=Cc3nc(-c4cccc(OC)c4)oc3O)sc2c1
InChIInChI=1S/C20H17N3O4S/c1-3-26-14-7-8-15-17(10-14)28-20(23-15)21-11-16-19(24)27-18(22-16)12-5-4-6-13(9-12)25-2/h4-11,24H,3H2,1-2H3
InChIKeyBQROQQYOKKFIKR-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.81
Rot. Bonds6

About 4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol

4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol (PubChem CID 3681797) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol.

Molecular Properties

Compound Name4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol
PubChem CID3681797
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol
SMILESCCOc1ccc2nc(N=Cc3nc(-c4cccc(OC)c4)oc3O)sc2c1
InChIInChI=1S/C20H17N3O4S/c1-3-26-14-7-8-15-17(10-14)28-20(23-15)21-11-16-19(24)27-18(22-16)12-5-4-6-13(9-12)25-2/h4-11,24H,3H2,1-2H3
InChIKeyBQROQQYOKKFIKR-UHFFFAOYSA-N
XLogP4.81
TPSA89.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(E)-[5-hydroxy-2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate
CID 135821614
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[5-(methoxymethyl)furan-2-yl]methanimine
CID 23828703
4-[(2-bromo-4-methylphenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol
CID 3307056
4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol
CID 5193579
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 4625982
N-(3-ethoxyphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 53414475
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)propanamide
CID 46665605
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
2-phenyl-4-[(E)-1,3-thiazol-2-yliminomethyl]-1,3-oxazol-5-ol
CID 135432812
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4648151
6-bromo-2-(3-ethoxyphenyl)-1,3-benzoxazole
CID 23025986
2-[(3-ethoxyphenoxy)methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 110655825

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol?
The IUPAC name of 4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol (CID 3681797) is 4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol.
What is the SMILES notation for 4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol?
The canonical SMILES for 4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol is CCOc1ccc2nc(N=Cc3nc(-c4cccc(OC)c4)oc3O)sc2c1.
What is the InChIKey of 4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol?
The InChIKey is BQROQQYOKKFIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-3-26-14-7-8-15-17(10-14)28-20(23-15)21-11-16-19(24)27-18(22-16)12-5-4-6-13(9-12)25-2/h4-11,24H,3H2,1-2H3.
What are the key properties of 4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol?
4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol has a molecular weight of 395.44 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol is sourced from PubChem (CID 3681797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).