4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

C21H15BrN4O3S — CID 135823313

IUPAC4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESOc1ccc(C=Nn2c(-c3cccc(Br)c3)cs/c2=N\c2cccnc2)c(O)c1O
InChIInChI=1S/C21H15BrN4O3S/c22-15-4-1-3-13(9-15)17-12-30-21(25-16-5-2-8-23-11-16)26(17)24-10-14-6-7-18(27)20(29)19(14)28/h1-12,27-29H/b24-10?,25-21-
InChIKeyYBZYODXSBVFWOV-VNUGEMKZSA-N
MW483.35 g/mol
LogP4.61
Rot. Bonds4

About 4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 135823313) has the molecular formula C21H15BrN4O3S and a molecular weight of 483.35 g/mol. Its IUPAC name is 4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
PubChem CID135823313
Molecular FormulaC21H15BrN4O3S
Molecular Weight483.35 g/mol
Exact Mass482.00
IUPAC Name4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESOc1ccc(C=Nn2c(-c3cccc(Br)c3)cs/c2=N\c2cccnc2)c(O)c1O
InChIInChI=1S/C21H15BrN4O3S/c22-15-4-1-3-13(9-15)17-12-30-21(25-16-5-2-8-23-11-16)26(17)24-10-14-6-7-18(27)20(29)19(14)28/h1-12,27-29H/b24-10?,25-21-
InChIKeyYBZYODXSBVFWOV-VNUGEMKZSA-N
XLogP4.61
TPSA103.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135693034
2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135677971
3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135691194
4-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135840428
5-(diethylamino)-2-[[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135838942
4-(3-bromophenyl)-N-phenyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 2455204
4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135625681
4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135666184
4-(3-bromophenyl)-3-(2-methylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23736496
4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135772424
4-(3-bromophenyl)-3-(1-phenylethyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23908951
3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 135848383

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 135823313) is 4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is Oc1ccc(C=Nn2c(-c3cccc(Br)c3)cs/c2=N\c2cccnc2)c(O)c1O.
What is the InChIKey of 4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The InChIKey is YBZYODXSBVFWOV-VNUGEMKZSA-N. The full InChI is InChI=1S/C21H15BrN4O3S/c22-15-4-1-3-13(9-15)17-12-30-21(25-16-5-2-8-23-11-16)26(17)24-10-14-6-7-18(27)20(29)19(14)28/h1-12,27-29H/b24-10?,25-21-.
What are the key properties of 4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol has a molecular weight of 483.35 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135823313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).