4-bromo-2-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol

C17H13BrFN3OS — CID 135670436

IUPAC4-bromo-2-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESCc1cs/c(=N\c2ccc(F)cc2)n1N=Cc1cc(Br)ccc1O
InChIInChI=1S/C17H13BrFN3OS/c1-11-10-24-17(21-15-5-3-14(19)4-6-15)22(11)20-9-12-8-13(18)2-7-16(12)23/h2-10,23H,1H3/b20-9?,21-17-
InChIKeyJPYRYNLFUHDHFK-HNYALZNYSA-N
MW406.28 g/mol
LogP4.58
Rot. Bonds3

About 4-bromo-2-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol

4-bromo-2-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135670436) has the molecular formula C17H13BrFN3OS and a molecular weight of 406.28 g/mol. Its IUPAC name is 4-bromo-2-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135670436
Molecular FormulaC17H13BrFN3OS
Molecular Weight406.28 g/mol
Exact Mass404.99
IUPAC Name4-bromo-2-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESCc1cs/c(=N\c2ccc(F)cc2)n1N=Cc1cc(Br)ccc1O
InChIInChI=1S/C17H13BrFN3OS/c1-11-10-24-17(21-15-5-3-14(19)4-6-15)22(11)20-9-12-8-13(18)2-7-16(12)23/h2-10,23H,1H3/b20-9?,21-17-
InChIKeyJPYRYNLFUHDHFK-HNYALZNYSA-N
XLogP4.58
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-2-{(E)-[(2-fluorophenyl)imino]methyl}phenol
CID 710140
4-bromo-2-{(E)-[(3,4-difluorophenyl)imino]methyl}phenol
CID 2731195
4-bromo-2-{(E)-[(4-fluorophenyl)imino]methyl}phenol
CID 707393
4-bromo-2-{(E)-[(3-fluorophenyl)imino]methyl}phenol
CID 710127
4-bromo-2-{(E)-[(3-fluoro-4-methylphenyl)imino]methyl}phenol
CID 681108
2-[[4-(2-Fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2393701
2-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135683950
2,6-dibromo-4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691220
2,6-Dibromo-4-[[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2409685
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine
CID 2415514
2,6-Dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2436522
(Z)-3-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine
CID 5683569

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135670436) is 4-bromo-2-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol is Cc1cs/c(=N\c2ccc(F)cc2)n1N=Cc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is JPYRYNLFUHDHFK-HNYALZNYSA-N. The full InChI is InChI=1S/C17H13BrFN3OS/c1-11-10-24-17(21-15-5-3-14(19)4-6-15)22(11)20-9-12-8-13(18)2-7-16(12)23/h2-10,23H,1H3/b20-9?,21-17-.
What are the key properties of 4-bromo-2-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol?
4-bromo-2-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 406.28 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-(4-fluorophenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135670436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).