2-bromo-4-[[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol

C16H14BrN3O3S — CID 2401274

IUPAC2-bromo-4-[[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
SMILESC/N=c1\scc(-c2ccco2)n1N=Cc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C16H14BrN3O3S/c1-18-16-20(12(9-24-16)13-4-3-5-23-13)19-8-10-6-11(17)15(21)14(7-10)22-2/h3-9,21H,1-2H3/b18-16-,19-8?
InChIKeyKGPDCSMYKDDCIM-QJSVTFKJSA-N
MW408.28 g/mol
LogP3.70
Rot. Bonds4

About 2-bromo-4-[[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol

2-bromo-4-[[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (PubChem CID 2401274) has the molecular formula C16H14BrN3O3S and a molecular weight of 408.28 g/mol. Its IUPAC name is 2-bromo-4-[[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
PubChem CID2401274
Molecular FormulaC16H14BrN3O3S
Molecular Weight408.28 g/mol
Exact Mass406.99
IUPAC Name2-bromo-4-[[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
SMILESC/N=c1\scc(-c2ccco2)n1N=Cc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C16H14BrN3O3S/c1-18-16-20(12(9-24-16)13-4-3-5-23-13)19-8-10-6-11(17)15(21)14(7-10)22-2/h3-9,21H,1-2H3/b18-16-,19-8?
InChIKeyKGPDCSMYKDDCIM-QJSVTFKJSA-N
XLogP3.70
TPSA72.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-bromo-4-[[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (CID 2401274) is 2-bromo-4-[[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is C/N=c1\scc(-c2ccco2)n1N=Cc1cc(Br)c(O)c(OC)c1.
What is the InChIKey of 2-bromo-4-[[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?
The InChIKey is KGPDCSMYKDDCIM-QJSVTFKJSA-N. The full InChI is InChI=1S/C16H14BrN3O3S/c1-18-16-20(12(9-24-16)13-4-3-5-23-13)19-8-10-6-11(17)15(21)14(7-10)22-2/h3-9,21H,1-2H3/b18-16-,19-8?.
What are the key properties of 2-bromo-4-[[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?
2-bromo-4-[[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 408.28 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[4-(furan-2-yl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 2401274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).