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

C21H14Br2N4OS — CID 135693034

IUPAC4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESOc1ccc(Br)cc1C=Nn1c(-c2ccccc2Br)cs/c1=N\c1cccnc1
InChIInChI=1S/C21H14Br2N4OS/c22-15-7-8-20(28)14(10-15)11-25-27-19(17-5-1-2-6-18(17)23)13-29-21(27)26-16-4-3-9-24-12-16/h1-13,28H/b25-11?,26-21-
InChIKeyPBFICSPXWMNSAM-GAAQSTQTSA-N
MW530.25 g/mol
LogP5.96
Rot. Bonds4

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

4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135693034) has the molecular formula C21H14Br2N4OS and a molecular weight of 530.25 g/mol. Its IUPAC name is 4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135693034
Molecular FormulaC21H14Br2N4OS
Molecular Weight530.25 g/mol
Exact Mass527.93
IUPAC Name4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESOc1ccc(Br)cc1C=Nn1c(-c2ccccc2Br)cs/c1=N\c1cccnc1
InChIInChI=1S/C21H14Br2N4OS/c22-15-7-8-20(28)14(10-15)11-25-27-19(17-5-1-2-6-18(17)23)13-29-21(27)26-16-4-3-9-24-12-16/h1-13,28H/b25-11?,26-21-
InChIKeyPBFICSPXWMNSAM-GAAQSTQTSA-N
XLogP5.96
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.25
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135823313
2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135677971
4-bromo-2-[[4-(furan-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135584429
4-(2-bromophenyl)-N-phenyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23934042
4-(1-benzofuran-2-yl)-3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23959793
4-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135840428
4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135625681
3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 135848383
5-(diethylamino)-2-[[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135838942
6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135839023
4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135769185
4-bromo-2-[[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135548990

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135693034) is 4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol is Oc1ccc(Br)cc1C=Nn1c(-c2ccccc2Br)cs/c1=N\c1cccnc1.
What is the InChIKey of 4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is PBFICSPXWMNSAM-GAAQSTQTSA-N. The full InChI is InChI=1S/C21H14Br2N4OS/c22-15-7-8-20(28)14(10-15)11-25-27-19(17-5-1-2-6-18(17)23)13-29-21(27)26-16-4-3-9-24-12-16/h1-13,28H/b25-11?,26-21-.
What are the key properties of 4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 530.25 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135693034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).