3-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine

C20H17BrFN3OS — CID 23823089

IUPAC3-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccccc2F)n1N=Cc1cc(Br)ccc1OC
InChIInChI=1S/C20H17BrFN3OS/c1-3-10-23-20-25(18(13-27-20)16-6-4-5-7-17(16)22)24-12-14-11-15(21)8-9-19(14)26-2/h3-9,11-13H,1,10H2,2H3/b23-20-,24-12?
InChIKeyXOLPYDGXABWOPE-WITCFBTGSA-N
MW446.35 g/mol
LogP5.10
Rot. Bonds6

About 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine

3-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 23823089) has the molecular formula C20H17BrFN3OS and a molecular weight of 446.35 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID23823089
Molecular FormulaC20H17BrFN3OS
Molecular Weight446.35 g/mol
Exact Mass445.03
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccccc2F)n1N=Cc1cc(Br)ccc1OC
InChIInChI=1S/C20H17BrFN3OS/c1-3-10-23-20-25(18(13-27-20)16-6-4-5-7-17(16)22)24-12-14-11-15(21)8-9-19(14)26-2/h3-9,11-13H,1,10H2,2H3/b23-20-,24-12?
InChIKeyXOLPYDGXABWOPE-WITCFBTGSA-N
XLogP5.10
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine (CID 23823089) is 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccccc2F)n1N=Cc1cc(Br)ccc1OC.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is XOLPYDGXABWOPE-WITCFBTGSA-N. The full InChI is InChI=1S/C20H17BrFN3OS/c1-3-10-23-20-25(18(13-27-20)16-6-4-5-7-17(16)22)24-12-14-11-15(21)8-9-19(14)26-2/h3-9,11-13H,1,10H2,2H3/b23-20-,24-12?.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 446.35 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23823089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).