(3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate

C27H17BrN2O3S — CID 3096174

IUPAC(3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate
SMILESO=C(Oc1cccc(Br)c1)c1ccc(/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)cc1
InChIInChI=1S/C27H17BrN2O3S/c28-19-4-3-5-21(14-19)33-27(32)18-10-8-17(9-11-18)16-29-20-12-13-22(24(31)15-20)26-30-23-6-1-2-7-25(23)34-26/h1-16,31H/b29-16+
InChIKeyRMQARSBLODKAKB-MUFRIFMGSA-N
MW529.42 g/mol
LogP7.40
Rot. Bonds5

About (3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate

(3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate (PubChem CID 3096174) has the molecular formula C27H17BrN2O3S and a molecular weight of 529.42 g/mol. Its IUPAC name is (3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate.

Molecular Properties

Compound Name(3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate
PubChem CID3096174
Molecular FormulaC27H17BrN2O3S
Molecular Weight529.42 g/mol
Exact Mass528.01
IUPAC Name(3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate
SMILESO=C(Oc1cccc(Br)c1)c1ccc(/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)cc1
InChIInChI=1S/C27H17BrN2O3S/c28-19-4-3-5-21(14-19)33-27(32)18-10-8-17(9-11-18)16-29-20-12-13-22(24(31)15-20)26-30-23-6-1-2-7-25(23)34-26/h1-16,31H/b29-16+
InChIKeyRMQARSBLODKAKB-MUFRIFMGSA-N
XLogP7.40
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol
CID 614800
2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol
CID 4029945
2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol
CID 4077405
2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol
CID 5074919
2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol
CID 4035583
[4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-hydroxybenzoate
CID 102453857
2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol
CID 3674145
[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
CID 7936337
[4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 3427857
2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol
CID 3095792
2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol
CID 135533126
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate?
The IUPAC name of (3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate (CID 3096174) is (3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate.
What is the SMILES notation for (3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate?
The canonical SMILES for (3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate is O=C(Oc1cccc(Br)c1)c1ccc(/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)cc1.
What is the InChIKey of (3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate?
The InChIKey is RMQARSBLODKAKB-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H17BrN2O3S/c28-19-4-3-5-21(14-19)33-27(32)18-10-8-17(9-11-18)16-29-20-12-13-22(24(31)15-20)26-30-23-6-1-2-7-25(23)34-26/h1-16,31H/b29-16+.
What are the key properties of (3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate?
(3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate has a molecular weight of 529.42 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate is sourced from PubChem (CID 3096174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).