2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol

C21H13Br2FN4OS — CID 135677971

IUPAC2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESOc1c(Br)cc(Br)cc1C=Nn1c(-c2ccc(F)cc2)cs/c1=N\c1cccnc1
InChIInChI=1S/C21H13Br2FN4OS/c22-15-8-14(20(29)18(23)9-15)10-26-28-19(13-3-5-16(24)6-4-13)12-30-21(28)27-17-2-1-7-25-11-17/h1-12,29H/b26-10?,27-21-
InChIKeyAWISRXIHKXHIBW-RKCJJTINSA-N
MW548.24 g/mol
LogP6.10
Rot. Bonds4

About 2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol

2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135677971) has the molecular formula C21H13Br2FN4OS and a molecular weight of 548.24 g/mol. Its IUPAC name is 2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135677971
Molecular FormulaC21H13Br2FN4OS
Molecular Weight548.24 g/mol
Exact Mass545.92
IUPAC Name2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESOc1c(Br)cc(Br)cc1C=Nn1c(-c2ccc(F)cc2)cs/c1=N\c1cccnc1
InChIInChI=1S/C21H13Br2FN4OS/c22-15-8-14(20(29)18(23)9-15)10-26-28-19(13-3-5-16(24)6-4-13)12-30-21(28)27-17-2-1-7-25-11-17/h1-12,29H/b26-10?,27-21-
InChIKeyAWISRXIHKXHIBW-RKCJJTINSA-N
XLogP6.10
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.24
LogP ≤ 56.10
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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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135677971) is 2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol is Oc1c(Br)cc(Br)cc1C=Nn1c(-c2ccc(F)cc2)cs/c1=N\c1cccnc1.
What is the InChIKey of 2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is AWISRXIHKXHIBW-RKCJJTINSA-N. The full InChI is InChI=1S/C21H13Br2FN4OS/c22-15-8-14(20(29)18(23)9-15)10-26-28-19(13-3-5-16(24)6-4-13)12-30-21(28)27-17-2-1-7-25-11-17/h1-12,29H/b26-10?,27-21-.
What are the key properties of 2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 548.24 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135677971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).