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

C17H12Br2FN3OS — CID 2436522

IUPAC2,6-dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC/N=c1\scc(-c2ccc(F)cc2)n1N=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H12Br2FN3OS/c1-21-17-23(15(9-25-17)11-2-4-12(20)5-3-11)22-8-10-6-13(18)16(24)14(19)7-10/h2-9,24H,1H3/b21-17-,22-8?
InChIKeyRBHUSVOPBINOHH-IAFLVQFVSA-N
MW485.18 g/mol
LogP5.00
Rot. Bonds3

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

2,6-dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 2436522) has the molecular formula C17H12Br2FN3OS and a molecular weight of 485.18 g/mol. Its IUPAC name is 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID2436522
Molecular FormulaC17H12Br2FN3OS
Molecular Weight485.18 g/mol
Exact Mass482.91
IUPAC Name2,6-dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC/N=c1\scc(-c2ccc(F)cc2)n1N=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H12Br2FN3OS/c1-21-17-23(15(9-25-17)11-2-4-12(20)5-3-11)22-8-10-6-13(18)16(24)14(19)7-10/h2-9,24H,1H3/b21-17-,22-8?
InChIKeyRBHUSVOPBINOHH-IAFLVQFVSA-N
XLogP5.00
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.18
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol (CID 2436522) is 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol is C/N=c1\scc(-c2ccc(F)cc2)n1N=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is RBHUSVOPBINOHH-IAFLVQFVSA-N. The full InChI is InChI=1S/C17H12Br2FN3OS/c1-21-17-23(15(9-25-17)11-2-4-12(20)5-3-11)22-8-10-6-13(18)16(24)14(19)7-10/h2-9,24H,1H3/b21-17-,22-8?.
What are the key properties of 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
2,6-dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 485.18 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 2436522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).