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

C17H10BrN3O2S — CID 3874219

IUPAC4-(1,3-benzothiazol-2-yliminomethyl)-2-(2-bromophenyl)-1,3-oxazol-5-ol
SMILESOc1oc(-c2ccccc2Br)nc1C=Nc1nc2ccccc2s1
InChIInChI=1S/C17H10BrN3O2S/c18-11-6-2-1-5-10(11)15-20-13(16(22)23-15)9-19-17-21-12-7-3-4-8-14(12)24-17/h1-9,22H
InChIKeyDVYHVAUAXBDBCC-UHFFFAOYSA-N
MW400.26 g/mol
LogP5.17
Rot. Bonds3

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

4-(1,3-benzothiazol-2-yliminomethyl)-2-(2-bromophenyl)-1,3-oxazol-5-ol (PubChem CID 3874219) has the molecular formula C17H10BrN3O2S and a molecular weight of 400.26 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yliminomethyl)-2-(2-bromophenyl)-1,3-oxazol-5-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yliminomethyl)-2-(2-bromophenyl)-1,3-oxazol-5-ol
PubChem CID3874219
Molecular FormulaC17H10BrN3O2S
Molecular Weight400.26 g/mol
Exact Mass398.97
IUPAC Name4-(1,3-benzothiazol-2-yliminomethyl)-2-(2-bromophenyl)-1,3-oxazol-5-ol
SMILESOc1oc(-c2ccccc2Br)nc1C=Nc1nc2ccccc2s1
InChIInChI=1S/C17H10BrN3O2S/c18-11-6-2-1-5-10(11)15-20-13(16(22)23-15)9-19-17-21-12-7-3-4-8-14(12)24-17/h1-9,22H
InChIKeyDVYHVAUAXBDBCC-UHFFFAOYSA-N
XLogP5.17
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.26
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-yliminomethyl)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-ol
CID 5193579
(E)-N-(1,3-benzothiazol-2-yl)-1-(furan-2-yl)methanimine
CID 14963060
4-[(2-bromophenyl)iminomethyl]-2-(4-chlorophenyl)-1,3-oxazol-5-ol
CID 5201918
N-(1,3-benzothiazol-2-yl)ethanimine
CID 1083282
N-(1,3-benzothiazol-2-yl)-1-(2,6-dichlorophenyl)methanimine
CID 57169234
4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol
CID 5047427
4-[(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol
CID 3681797
N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine
CID 2832836
2-phenyl-4-[(E)-1,3-thiazol-2-yliminomethyl]-1,3-oxazol-5-ol
CID 135432812
2-(4-bromophenyl)-4-(phenyliminomethyl)-1,3-oxazol-5-ol
CID 4022557
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol
CID 135953850

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yliminomethyl)-2-(2-bromophenyl)-1,3-oxazol-5-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-yliminomethyl)-2-(2-bromophenyl)-1,3-oxazol-5-ol (CID 3874219) is 4-(1,3-benzothiazol-2-yliminomethyl)-2-(2-bromophenyl)-1,3-oxazol-5-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yliminomethyl)-2-(2-bromophenyl)-1,3-oxazol-5-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yliminomethyl)-2-(2-bromophenyl)-1,3-oxazol-5-ol is Oc1oc(-c2ccccc2Br)nc1C=Nc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yliminomethyl)-2-(2-bromophenyl)-1,3-oxazol-5-ol?
The InChIKey is DVYHVAUAXBDBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O2S/c18-11-6-2-1-5-10(11)15-20-13(16(22)23-15)9-19-17-21-12-7-3-4-8-14(12)24-17/h1-9,22H.
What are the key properties of 4-(1,3-benzothiazol-2-yliminomethyl)-2-(2-bromophenyl)-1,3-oxazol-5-ol?
4-(1,3-benzothiazol-2-yliminomethyl)-2-(2-bromophenyl)-1,3-oxazol-5-ol has a molecular weight of 400.26 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yliminomethyl)-2-(2-bromophenyl)-1,3-oxazol-5-ol is sourced from PubChem (CID 3874219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).